群多普利

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品

群多普利 基本信息

中文名称:
群多普利 
中文别名:
群多普利;
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-乙氧基甲酰-3-苯基-丙基]氨基]丙酰基]-2,3,3a,4,5,6,7,7a-八氢吲哚-2-甲酸;
(3ΑR.7ΑS)-1-[N-[1(S)-乙氧羰基]-3-苯丙基]-(S)-丙氨酰八氢吲哚-2(S)-羧酸;
泉多普利 
英文名称:
1H-Indole-2-carboxylicacid,1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-,(2S,3aR,7aS)-
英文别名:
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid;
1-[2-[(1-ethoxycarbonyl-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;
Trandolaprilum [Latin];
Odrik;
Preran;
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid,form I crystalline polymorph of;
(3aR,7aS)-1-[N-1(S)-(ethoxycarbonyl)-3-phenylpropyl]-(S)-alanyl-octahydro-1H-indole-2(S)-carboxylic acid;
Odric;
Trandolapril;
Udrik;
Trandolaprilum;
Gopten;
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic acid,form II crystalline polymorph of;
Mavik 
CAS No.:
87679-37-6
分 子 式:

C24H34N2O5

分 子 量:
430.54
精确分子量:
430.24700
PSA:
95.94000
InChI:
InChI=1/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21
危险品标志:

 

风险术语:

 

安全术语:

 

分子结构式:
SDS:
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群多普利 制备方法及用途

制备方法

1.3-氯-N-乙酰丙氨酸甲酯的制备在反应瓶中加入3-氯丙氨酸甲酯盐酸盐181g91.04mol)、乙酰氯163.9g(2.08mol)和无水甲苯1500ml,搅拌加热至回流,回流反应5h直至反应混合物成清澈溶液.反应毕将反应液浓缩至干,剩余物用乙酸乙酯/石油醚混合溶剂重结晶,得3-氯-N-乙酰丙氨酸甲酯170g,收率91%,mp104oC.2.3-(2-氧代环己基)-N-乙酰丙氨酸甲酯的制备在反应瓶中加入上步制备的化合物3-氯-N-乙酰丙氨酸甲酯160g(0.89mol)、1-吡咯基环己烷171.9g(1.12mol) 和无水DMF1200ml,混合均匀后,将该混合物于20~25oC放置3天.反应溶液在高真空下浓缩,剩余物中加水600ml后,用浓盐酸调至pH2.水层用乙酸乙酯提取,合并有机相,用无水Na2SO4干燥,过滤,滤液浓缩得油状物3-(2-氧代环己基)-N-乙酰丙氨酸甲酯粗品220g,收率>100%.直接用于下步反应.3.3,3a,4,5,6,7-2H-六氢吲哚-2-羧酸盐酸盐的制备在反应瓶中加入上步制备的化合物3-(2-氧代环己基)-N-乙酰丙氨酸甲酯220g(约0.90mol)(粗品)和2mol/L盐酸1000ml,搅拌加热至沸回流,搅拌回流反应2H.将反应混合物用乙酸乙酯提取,水溶液相浓缩,残留量的水加入甲苯三次,真空共沸蒸馏除去,得黄色油状物3,3a,4,5,6,7-2H-六氢吲哚-2-羧酸盐酸盐210g,收率>100%,该品冷却静置可结晶固化.4.DL-2β,3αβ,7αa-八氢吲哚-2-羧酸的制备在氢化反应瓶中加入上步制备的化合物3,3a,4,5,6,7-2H-六氢吲哚-2-羧酸盐酸盐128g(约0.63mol)、冰乙酸700ml和Pd/C(10%)4g,搅拌下用N2置换瓶中空气3次,用H2置换N2后,通H2常压室温氢化反应.反应毕,过滤掉催化剂,滤液浓缩至干,剩余物加热乙醇500ml溶解,将溶液冷却至-20oC,化合物DL-2β,3αβ,7αa-八氢吲哚-2-羧酸的异构体(2αβ,3αβ, 7αβ-八氢吲哚羧酸)被沉淀出来,分离后的溶液经浓缩后用异丙醇析晶,过滤,得无色晶体DL-2β,3αβ,7αa-八氢吲哚-2-羧酸280g,mp280oC5.DL-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯盐酸盐的制备在反应瓶中加入苯甲醇14ml(14.58g,134.84mmol)和亚硫酰氯(SOCl2)1.41ml(2.29g,19.27mmol)冷却至-5oC~0oC,再在搅拌下于-10oC~0oC加入上步制备的化合物DL-2β,3αβ,7αa-八氢吲哚-2-羧酸1.4g(8.28mmol),加毕,将混合物于0oC搅拌反应1h.于20~25oC静置过夜.于50oC将反应液中苄醇(苯甲醇)在高真空下蒸馏干净,剩余物加二异丙醚捣碎研磨,过滤,得DL-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯盐酸盐2.5g,收率>100%,该产物为无色晶体(仍系粗品),mp154oC.可直接用于下步反应.6.N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯的制备在反应瓶中加入N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酸2.16g(7.74mmol)和无水DMF8.6ml,搅拌悬浮,往该悬浮液加入1-羟基苯并三唑1.06g(7.85mol)、上步制备的化合物DL-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯盐酸盐2.2g(7.45mol)和N-乙基吗啉1.08ml,搅拌混合,再加入二环己基碳化二亚胺(DCC)1.7g(加DCC时控制内温为0oC),加毕,在20~25oC搅拌反应3.5h.反应混合物用乙酸乙酯200ml稀释,将产生的二环己基脲沉淀过滤掉,滤液减压浓缩蒸除溶剂,剩余物加入乙醚溶解,溶液用饱和NaHCO3水溶液洗涤2次,无水Na2SO4干燥,过滤,滤液浓缩后剩余物用硅胶柱色谱分离纯化[洗脱剂:乙酸乙酯/环己烷],经后处理得两部分淡黄色油状物(比率为1:1),各含目的化合物N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯的一个异构体[即(2R,3αR, 7αS)-N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯和(2S,3αS,7αR)- N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯.7.(2S,3αR,7αS)-1-[(2S)-2-[[(1S)-1-(乙氧羰基)-3-苯基丙基]氨基]-1-氧代丙基]八氢-1H-吲哚-2-羧酸(群多普利)的合成在氢化反应瓶中加入(2S,3αS,7αR)N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯1.7g(3.26mol)、无水乙醇60ml和10%Pd/C催化剂200mg,用N2置换瓶中空气3次#用H2置换N2 3次,于25oC常压通H2反应2h(搅拌下).反应毕,过滤掉催化剂,滤液浓缩蒸除溶剂,得无色泡沫状物(2S,3αR,7αS)-1-[(2S)-2-[[(1S)-1-(乙氧羰基)-3-苯基丙基]氨基]-1-氧代丙基]八氢-1H-吲哚-2-羧酸(群多普利)1.2g,收率85.7%(将该泡沫状目的物制成盐酸盐可得无色无定形粉末).

合成制备方法

1.       3-氯-N-乙酰丙氨酸甲酯的制备

在反应瓶中加入3-氯丙氨酸甲酯盐酸盐181g91.04mol)、乙酰氯163.9g(2.08mol)和无水甲苯1500ml,搅拌加热至回流,回流反应5h直至反应混合物成清澈溶液.反应毕将反应液浓缩至干,剩余物用乙酸乙酯/石油醚混合溶剂重结晶,得3-氯-N-乙酰丙氨酸甲酯170g,收率91%,mp104ºC.

2.       3-(2-氧代环己基)-N-乙酰丙氨酸甲酯的制备

在反应瓶中加入上步制备的化合物3-氯-N-乙酰丙氨酸甲酯160g(0.89mol)、1-吡咯基环己烷171.9g(1.12mol) 和无水DMF1200ml,混合均匀后,将该混合物于20~25ºC放置3天.反应溶液在高真空下浓缩,剩余物中加水600ml后,用浓盐酸调至pH2.水层用乙酸乙酯提取,合并有机相,用无水Na2SO4干燥,过滤,滤液浓缩得油状物3-(2-氧代环己基)-N-乙酰丙氨酸甲酯粗品220g,收率>100%.直接用于下步反应.

3.       3,3a,4,5,6,7-2H-六氢吲哚-2-羧酸盐酸盐的制备

在反应瓶中加入上步制备的化合物3-(2-氧代环己基)-N-乙酰丙氨酸甲酯220g(约0.90mol)(粗品)和2mol/L盐酸1000ml,搅拌加热至沸回流,搅拌回流反应2H.将反应混合物用乙酸乙酯提取,水溶液相浓缩,残留量的水加入甲苯三次,真空共沸蒸馏除去,得黄色油状物3,3a,4,5,6,7-2H-六氢吲哚-2-羧酸盐酸盐210g,收率>100%,该品冷却静置可结晶固化.

4.       DL-2β,3αβ,7αa-八氢吲哚-2-羧酸的制备

在氢化反应瓶中加入上步制备的化合物3,3a,4,5,6,7-2H-六氢吲哚-2-羧酸盐酸盐128g(约0.63mol)、冰乙酸700ml和Pd/C(10%)4g,搅拌下用N2置换瓶中空气3次,用H2置换N2后,通H2常压室温氢化反应.反应毕,过滤掉催化剂,滤液浓缩至干,剩余物加热乙醇500ml溶解,将溶液冷却至-20ºC,化合物DL-2β,3αβ,7αa-八氢吲哚-2-羧酸的异构体(2αβ,3αβ, 7αβ-八氢吲哚羧酸)被沉淀出来,分离后的溶液经浓缩后用异丙醇析晶,过滤,得无色晶体DL-2β,3αβ,7αa-八氢吲哚-2-羧酸280g,mp280ºC

5.       DL-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯盐酸盐的制备

在反应瓶中加入苯甲醇14ml(14.58g,134.84mmol)和亚硫酰氯(SOCl2)1.41ml(2.29g,19.27mmol)冷却至-5ºC~0ºC,再在搅拌下于-10ºC~0ºC加入上步制备的化合物DL-2β,3αβ,7αa-八氢吲哚-2-羧酸1.4g(8.28mmol),加毕,将混合物于0ºC搅拌反应1h.于20~25ºC静置过夜.于50ºC将反应液中苄醇(苯甲醇)在高真空下蒸馏干净,剩余物加二异丙醚捣碎研磨,过滤,得DL-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯盐酸盐2.5g,收率>100%,该产物为无色晶体(仍系粗品),mp154ºC.可直接用于下步反应.

6.       N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯的制备

在反应瓶中加入N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酸2.16g(7.74mmol)和无水DMF8.6ml,搅拌悬浮,往该悬浮液加入1-羟基苯并三唑1.06g(7.85mol)、上步制备的化合物DL-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯盐酸盐2.2g(7.45mol)和N-乙基吗啉1.08ml,搅拌混合,再加入二环己基碳化二亚胺(DCC)1.7g(加DCC时控制内温为0ºC),加毕,在20~25ºC搅拌反应3.5h.反应混合物用乙酸乙酯200ml稀释,将产生的二环己基脲沉淀过滤掉,滤液减压浓缩蒸除溶剂,剩余物加入乙醚溶解,溶液用饱和NaHCO3水溶液洗涤2次,无水Na2SO4干燥,过滤,滤液浓缩后剩余物用硅胶柱色谱分离纯化[洗脱剂:乙酸乙酯/环己烷],经后处理得两部分淡黄色油状物(比率为1:1),各含目的化合物N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯的一个异构体[即(2R,3αR, 7αS)-N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯和(2S,3αS,7αR)- N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯.

7.       (2S,3αR,7αS)-1-[(2S)-2-[[(1S)-1-(乙氧羰基)-3-苯基丙基]氨基]-1-氧代丙基]八氢-1H-吲哚-2-羧酸(群多普利)的合成

在氢化反应瓶中加入(2S,3αS,7αR)N-(1S-乙氧羰基-3-苯丙基)-S-丙氨酰-2β,3αβ,7αa-八氢吲哚-2-羧酸苄酯1.7g(3.26mol)、无水乙醇60ml和10%Pd/C催化剂200mg,用N2置换瓶中空气3次#用H2置换N2 3次,于25ºC常压通H2反应2h(搅拌下).反应毕,过滤掉催化剂,滤液浓缩蒸除溶剂,得无色泡沫状物(2S,3αR,7αS)-1-[(2S)-2-[[(1S)-1-(乙氧羰基)-3-苯基丙基]氨基]-1-氧代丙基]八氢-1H-吲哚-2-羧酸(群多普利)1.2g,收率85.7%(将该泡沫状目的物制成盐酸盐可得无色无定形粉末).

用途简介

本品为非巯基的血管紧张素转化酶抑制剂,是由群多普利酸(群多普利那,Trandola-Prilat)形成的乙基酯类前体药物,在体内经肝酶水解成活性代谢物群多普利酸而发挥药理作用.本品对ACE有高度亲和力,比喹那普利、依那普利和卡托普利有更强的ACE抑制作用.正常血压和高血压者单次口服本品≥2mg,2~4h内能抑制ACE活性85%~100%;能使总的及活性血浆肾素水平升高,血浆醛固酮水平则通常降低,从而能有效地降低血压,而对心率、心输出量和每搏容量几乎无或全无影响.本品主要用于治疗动脉高血压,对其他类型高血压也有一定疗效,且口服起效快、作用时间长、不良反应少.临床上还可以治疗充血性心衰和心肌梗死.

用途

本品为非巯基的血管紧张素转化酶抑制剂,是由群多普利酸(群多普利那,Trandola-Prilat)形成的乙基酯类前体药物,在体内经肝酶水解成活性代谢物群多普利酸而发挥药理作用.本品对ACE有高度亲和力,比喹那普利、依那普利和卡托普利有更强的ACE抑制作用.正常血压和高血压者单次口服本品≥2mg,2~4h内能抑制ACE活性85%~100%;能使总的及活性血浆肾素水平升高,血浆醛固酮水平则通常降低,从而能有效地降低血压,而对心率、心输出量和每搏容量几乎无或全无影响.本品主要用于治疗动脉高血压,对其他类型高血压也有一定疗效,且口服起效快、作用时间长、不良反应少.临床上还可以治疗充血性心衰和心肌梗死.

群多普利 物化性质

外观与性状:
白色粉末
密度:
1.181 g/cm3
熔点:
122-123°C
沸点:
626ºC at 760 mmHg
闪点:
332.4ºC
折射率:
1.549
其它信息:

1.性状:无色结晶性固体。

2.熔点(ºC):125

群多普利 安全信息

RTECS号:
NL6015178

群多普利 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NL6015178
CHEMICAL NAME :
1H-Indole-2-carboxylic acid, octahydro-1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)am ino)-1- oxopropyl)-, (2S-(1(R*(R*)),2-alpha,3a-alpha,7a-beta))-
CAS REGISTRY NUMBER :
87679-37-6
LAST UPDATED :
199612
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C24-H34-N2-O5
MOLECULAR WEIGHT :
430.60

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1420 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3990 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1285 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 27,195,1996 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
912 mg/kg/1Y-I
TOXIC EFFECTS :
Gastrointestinal - ulceration or bleeding from stomach Kidney, Ureter, Bladder - changes primarily in glomeruli Blood - changes in erythrocyte (RBC) count
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),37,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
2275 mg/kg/91D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - urine volume increased Blood - normocytic anemia Nutritional and Gross Metabolic - changes in sodium
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),1,1993 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
25 gm/kg
SEX/DURATION :
male 9 week(s) pre-mating female 2 week(s) pre-mating - 1 week(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),93,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6300 mg/kg
SEX/DURATION :
female 14 day(s) pre-mating female 1-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),93,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3300 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - hepatobiliary system Reproductive - Effects on Newborn - physical
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 19(Suppl 1),107,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
750 mg/kg
SEX/DURATION :
female 17-20 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),133,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
330 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),107,1993
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
780 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 1-21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral Reproductive - Effects on Newborn - physical
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 1),133,1993

群多普利 MSDS


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Trandolapril    
    CAS-No.        : 87679-37-6    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
    Not a dangerous substance according to GHS.
    This substance is not classified as dangerous according to Directive 67/548/EEC.
  Label elements
    The product does not need to be labelled in accordance with EC directives or respective national laws.
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Synonyms        : (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-    
    1-oxopropyl]octahydro-1H-Indole-2-carboxylic acid
    Mavik
    Formula        : C24H34N2O5    
    Molecular Weight        : 430,54 g/mol    
    Component        Concentration    
  Trandolapril
    CAS-No.        87679-37-6        -    

Section 4. FIRST AID MEASURES
  Description of first aid measures
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration.
  In case of skin contact
    Wash off with soap and plenty of water.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water.
  Most important symptoms and effects, both acute and delayed
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly
    investigated.
  Indication of immediate medical attention and special treatment needed
    no data available

Section 5. FIRE-FIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx)
  Precautions for fire-fighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Avoid dust formation. Avoid breathing vapors, mist or gas.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Sweep up and shovel. Keep in suitable, closed containers for disposal.
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
    protection.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
  Specific end uses
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    General industrial hygiene practice.
  Personal protective equipment
  Eye/face protection
    Use equipment for eye protection tested and approved under appropriate government standards
    such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the
    standard EN 374 derived from it.
  Body Protection
    Choose body protection in relation to its type, to the concentration and amount of dangerous
    substances, and to the specific work-place., The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
    use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: powder    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting/freezing point no data available
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 2,444
    octanol/water
    p) Autoignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - > 5.000 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        May cause eye irritation.    
  Signs and Symptoms of Exposure
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly
    investigated.
  Additional Information
    RTECS: NL6015178

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN-Number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for users
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

群多普利 分子结构与计算化学数据

分子结构数据

1、  摩尔折射率:116.02

2、  摩尔体积(cm3/mol):364.5

3、  等张比容(90.2K):963.1

4、  表面张力(dyne/cm):48.7

5、  极化率(10-24cm3):45.99

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:6

4.可旋转化学键数量:10

5.互变异构体数量:无

6.拓扑分子极性表面积95.9

7.重原子数量:31

8.表面电荷:0

9.复杂度:634

10.同位素原子数量:0

11.确定原子立构中心数量:5

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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