伊普吲哚

伊普吲哚 基本信息
CAS号 5560-72-5 分子式 C19H28N2
分子量 284.43900 精确质量  284.22500
PSA  8.17000 LogP  4.25200

基本信息 展开↓

CAS号:
5560-72-5
3D弹球模型:
立即前往扯扯看
分子式:
C19H28N2
分子量:
284.43900
中文名称:
伊普吲哚
英文名称:
3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylpropan-1-amine
中文别名:
伊普吲哚;
胺丙哚 胺丙吲哚 丙辛吲哚
英文别名:
3-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylpropan-1-amine;
Prondol;
Iprindole;
Galatur;
Pramindole;
WY-3263;
Tertran
精确分子量/精确质量:
284.22500
极性分子表面积/PSA:
8.17000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
226-933-5
InChI:
The Key: PLIGPBGDXASWPX-UHFFFAOYSA-N

物化性质展开↓

密度:
1.04g/cm3
沸点:
435.4ºC at 760mmHg
闪点:
217.1ºC
折射率:
1.573

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GY0350000
CHEMICAL NAME :
5H-Cyclooct(b)indole, 5-(3-(dimethylamino)propyl)-6,7,8,9,10,11-hexahydro-
CAS REGISTRY NUMBER :
5560-72-5
LAST UPDATED :
199712
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C19-H28-N2
MOLECULAR WEIGHT :
284.49
WISWESSER LINE NOTATION :
T B658 HN&&TJ H3N1&1

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 :
775 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 18,185,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
187 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,130,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
484 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 18,185,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
195 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
27ZQAG "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972 Volume(issue)/page/year: -,130,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
32 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01206

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):4.6

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积:8.2

7.重原子数量:21

8.表面电荷:0

9.复杂度:315

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: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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