舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸

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

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸基本信息

中文名称：: 舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸

中文别名：: 舒洛芬;
1-[4-(噻吩-2-甲酰基)苯基]丙酸;
多纳西隆;
1H-吲哚-3-羧酸(2Α,6Α,8Α,9ΑΒ)-八氢-3-氧-2,6-亚甲基-2H-喹嗪-8-基酯;
2-[4-(2-噻吩甲酰基)苯基]-丙酸

英文名称：: Benzeneacetic acid, a-methyl-4-(2-thienylcarbonyl)-

英文别名：: suprofen;
Srendam;
Anemet;
Suprofen;
Profenal;
p-(2-thenoyl)hydratropic acid;
2-(4-thenoyl)phenylpropanoic acid;
Topalgic;
maldocil;
Profenol;
TN 762;
Dolasteron;
Suprol;
Suprocil

CAS No.：: 40828-46-4

分子式：: C₁₄H₁₂O₃S

分子量：: 260.31

精确分子量：: 260.05100

PSA：: 82.61000

EINECS：: 255-096-9

InChI：: The Key: MDKGKXOCJGEUJW-UHFFFAOYSA-N

分子结构式：

SDS：: 查看

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸制备方法及用途

制备方法

环戊烯羧酸乙酯(I),在催化量的四氧化锇存在下,用N-甲基吗啉-N-氧化物氧化为二醇(Ⅱ)。再在过碘酸钠作用下分裂为二醛(Ⅲ),其水溶液在Ph值4时,通过Robinson-Schoepf反应转化为双环化物(Ⅳ)。(Ⅳ)再用硼氢化钠还原为醇(V),和二氢吡喃反应形成四氢呋喃醚(Ⅵ),以保护形成的羟基。然后转化为三环化物(Ⅶ),接着在四氟硼银存在下,和酰氯(Ⅷ)反应,酰化得到多拉司琼。

用途简介

止吐药。有5-HT3受体拮抗作用。

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸物化性质

密度：: 1.29 g/cm3
熔点：: 278ºC
沸点：: 442.6ºC at 760 mmHg
闪点：: 221.5ºC
折射率：: 1.612

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸安全信息

包装等级：: III
风险类别：: 6.1(b)
海关代码：: 2934999090

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :: MU6647000

CHEMICAL NAME :: Hydratropic acid, p-(2-thenoyl)-

CAS REGISTRY NUMBER :: 40828-46-4

LAST UPDATED :: 199506

DATA ITEMS CITED :: 26

MOLECULAR FORMULA :: C14-H12-O3-S

MOLECULAR WEIGHT :: 260.32

WISWESSER LINE NOTATION :: T5SJ BVR DY1&VQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3611,1987 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 2857 ug/kg

TOXIC EFFECTS :: Kidney, Ureter, Bladder - renal function tests depressed Kidney, Ureter, Bladder - other changes in urine composition

REFERENCE :: AJNED9 American Journal of Nephrology. (S. Karger Pub., Inc., 79 Fifth Ave., New York, NY 10003) V.1- 1981- Volume(issue)/page/year: 8,90,1988

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 8571 ug/kg/4D-I

TOXIC EFFECTS :: Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)

REFERENCE :: DICPBB Drug Intelligence and Clinical Pharmacy. (POB 42435, Cincinnati, OH 45242) V.3- 1969- Volume(issue)/page/year: 20,860,1986

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - man

DOSE/DURATION :: 2857 ug/kg

TOXIC EFFECTS :: Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - hematuria

REFERENCE :: AIMEAS Annals of Internal Medicine. (American College of Physicians, 4200 Pine St., Philadelphia, PA 19104) V.1- 1927- Volume(issue)/page/year: 105,799,1986

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - woman

DOSE/DURATION :: 4 mg/kg

TOXIC EFFECTS :: Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)

REFERENCE :: AIMEAS Annals of Internal Medicine. (American College of Physicians, 4200 Pine St., Philadelphia, PA 19104) V.1- 1927- Volume(issue)/page/year: 106,235,1987

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 70600 ug/kg

TOXIC EFFECTS :: Gastrointestinal - ulceration or bleeding from stomach

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 25,1526,1975

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 335 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1005,1984

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 500 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1005,1984

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 226 mg/kg

TOXIC EFFECTS :: Gastrointestinal - ulceration or bleeding from stomach

REFERENCE :: PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 3,347,1981

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 590 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 25,1537,1975

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 375 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1005,1984

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 710 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1005,1984

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 185 mg/kg

TOXIC EFFECTS :: Gastrointestinal - ulceration or bleeding from stomach

REFERENCE :: PBPSDY Pharmacological and Biochemical Properties of Drug Substances. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.1- 1977- Volume(issue)/page/year: 3,347,1981

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: >160 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 25,1597,1975

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 300 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1005,1984

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 1250 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1005,1984

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 280 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 25,1537,1975 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1440 mg/kg/30D-I

TOXIC EFFECTS :: Blood - normocytic anemia Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Related to Chronic Data - death

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1015,1984

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2160 gm/kg/90D-C

TOXIC EFFECTS :: Gastrointestinal - other changes Blood - normocytic anemia Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 25,501,1983

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4320 mg/kg/26W-I

TOXIC EFFECTS :: Gastrointestinal - ulceration or bleeding from small intestine Blood - normocytic anemia Related to Chronic Data - death

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1043,1984

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4368 mg/kg/13W-C

TOXIC EFFECTS :: Kidney, Ureter, Bladder - changes in bladder weight Endocrine - changes in spleen weight Blood - normocytic anemia

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3575,1987

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: 4368 mg/kg/13W-I

TOXIC EFFECTS :: Blood - normocytic anemia Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death

REFERENCE :: YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 12,1165,1984 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 2880 mg/kg

SEX/DURATION :: female 60 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Maternal Effects - uterus, cervix, vagina

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 25,501,1983

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 2016 mg/kg

SEX/DURATION :: male 9 week(s) pre-mating female 2 week(s) pre-mating - 7 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 26,441,1983

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 132 mg/kg

SEX/DURATION :: female 7-17 day(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 - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Fertility - other measures of fertility

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 26,449,1983

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 2600 mg/kg

SEX/DURATION :: female 6-18 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :: OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 26,537,1983

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸海关数据

中国海关编码：2934999090

概述：: 2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：: 品名, 成分含量, 用途
摘要/Summary：: 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值（XlogP）:3.3

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:5

6.拓扑分子极性表面积:82.6

7.重原子数量:18

8.表面电荷:0

9.复杂度:321

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:1

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

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸上游产品

4-vinylphenyl 2-thienyl ketone 二乙基甲基[4-(2-噻嗯基羰基)苯基]丙二酸酯 5-己基-6-甲基-1H-嘧啶-4-酮 4-vinylphenyl 2-thienyl ketone 二乙基甲基[4-(2-噻嗯基羰基)苯基]丙二酸酯 5-己基-6-甲基-1H-嘧啶-4-酮

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸下游产品

4-乙基苯基 2-噻嗯基酮 2-[4-(2-噻嗯基羰基)苯基]丙酸盐钠 4-乙基苯基 2-噻嗯基酮 2-[4-(2-噻嗯基羰基)苯基]丙酸盐钠

广州卡芬生物科技有限公司

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产品介绍：: 产品名称：舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 Cas号：40828-46-4 纯度：99% 包装信息：100kg 价格：100.0元

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产品介绍：: 产品名称：40828-46-4 Cas号：40828-46-4 纯度：99.44% 包装信息：10mg 价格：1,053.0元

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产品介绍：: 产品名称：舒洛芬 Cas号：40828-46-4 纯度：包装信息：洽谈价格：洽谈

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产品介绍：: 产品名称：舒洛芬 Cas号：40828-46-4 纯度：包装信息：洽谈价格：洽谈

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舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 基本信息

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 制备方法及用途

制备方法

用途简介

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 物化性质

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 安全信息

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 毒理性

CHEMICAL IDENTIFICATION

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 海关数据

中国海关编码：2934999090

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 分子结构与计算化学数据

计算化学数据

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 上游产品

舒洛芬; 2-[4-(2-噻吩甲酰基)苯基]-丙酸 下游产品

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