西沙必利

外观与性状：

白色至略米色粉末

密度：

1.29 g/cm3

熔点：

107 - 111ºC

沸点：

605.4ºC at 760 mmHg

闪点：

319.9ºC

折射率：

1.593

存储条件/存储方法：

密闭，阴凉，干燥处

稳定性相关：

按规定使用和贮存的不会分解，避氧化物

其它信息：

1.      性状：白色固体

2.      密度（g/mL25 ºC）：不确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：单水合物：从2-丙醇结晶，熔点109.8℃。(+)型：熔点129℃。(-)型：熔点125℃。(±)型：熔点131～133℃

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC0.35mmHg）：未确定

7.      折射率：未确定

8.      闪点（ºC）：未确定

9.      比旋光度（º）：未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（kPa,）：未确定

12.   饱和蒸气压（kPa,60ºC）：未确定

13.   燃烧热（KJ/mol）：未确定

14.   临界温度（ºC）：未确定

15.   临界压力（KPa）：未确定

16.   油水（正辛醇/水）分配系数的对数值：未确定

17.   爆炸上限（%,V/V）：未确定

18.   爆炸下限（%,V/V）：未确定

19.   溶解性：溶于丙酮，微溶于甲醇，几乎不溶于水。

海关代码：

2942000000

WGK_Germany：

2
德国有关水污染物质的分类清单

危险类别码：

R41

安全说明：

S26-S39

RTECS号：

CU9372000

安全标志：

S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S39:佩戴眼/面防护装置。

危险标志：

Xi:Irritant

CHEMICAL IDENTIFICATION

RTECS NUMBER :

CU9372000

CHEMICAL NAME :

Benzamide, 4-amino-5-chloro-N-(1-(3-(4-fluorophenoxy)propyl)-3-m ethoxy-4-piperidinyl) -2- methoxy-, monohydrate, cis-

CAS REGISTRY NUMBER :

81098-60-4

LAST UPDATED :

199504

DATA ITEMS CITED :

12

MOLECULAR FORMULA :

C23-H29-Cl-F-N3-O4.H2-O

MOLECULAR WEIGHT :

484.02

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

400 ug/kg/2D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - other changes

REFERENCE :

MJAUAJ Medical Journal of Australia. (Australasian Medical Pub. Co. Ltd., 71-79 Arundel St., Glebe, N.S.W., Australia) V.1- 1914- Volume(issue)/page/year: 160,579,1994

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

200 ug/kg

TOXIC EFFECTS :

Kidney, Ureter, Bladder - urine volume increased

REFERENCE :

MJAUAJ Medical Journal of Australia. (Australasian Medical Pub. Co. Ltd., 71-79 Arundel St., Glebe, N.S.W., Australia) V.1- 1914- Volume(issue)/page/year: 160,579,1994

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4166 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3435 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>2250 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

27400 ug/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

8715 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>1 gm/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>1 gm/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

32200 ug/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - ptosis Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes

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: 19,599,1988 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

14600 mg/kg/52W-C

TOXIC EFFECTS :

Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Related to Chronic Data - death Related to Chronic Data - changes in uterine weight

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 35,85,1988

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3600 mg/kg/90D-I

TOXIC EFFECTS :

Liver - changes in liver weight Blood - pigmented or nucleated red blood cells Related to Chronic Data - changes in ovarian weight

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: 19,599,1988

毒理学数据：

1、急性毒性：女性途径未报道TDLo：400μg/kg/2D-I；女性途径未报道TDLo：200μg/kg；

             大鼠经口LD50：4166mg/kg；大鼠腹腔LD50：3435mg/kg；大鼠皮肤接触LD50：>2250mg/kg；

             大鼠静脉注射LD50：27400μg/kg；小鼠经口LD50：8715mg/kg；小鼠腹腔LD50：>1mg/kg；

             小鼠皮肤接触LD50：>1mg/kg；小鼠静脉注射LD50：32200μg/kg；

2、其他多剂量毒性：大鼠经口TDLo：14600 mg/kg/52W-C；大鼠经口TDLo：3600 mg/kg/90D-I；

 

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.4

2、   氢键供体数量：2

3、   氢键受体数量：7

4、   可旋转化学键数量：9

5、   互变异构体数量：3

6、   拓扑分子极性表面积（TPSA）：86.1

7、   重原子数量：32

8、   表面电荷：0

9、   复杂度：581

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：2

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