法倔唑盐酸盐

法倔唑盐酸盐 基本信息
CAS号 102676-31-3 分子式 C14H14ClN3
分子量 259.73400 精确质量 　259.08800
PSA 　41.61000 LogP 　3.48248
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等价的CAS号：

102676-31-3,102676-96-0,131833-87-9,131863-75-7
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目录
基本信息 物化性质 毒性 结构与计算数据

基本信息 展开↓

CAS号：
102676-31-3
3D弹球模型：
立即前往扯扯看
分子式：
C14H14ClN3
分子量：
259.73400
中文名称：
法倔唑盐酸盐
英文名称：
Fadrozole
中文别名：
法倔唑盐酸盐;
4-(5,6,7,8-四氢咪唑并[1,5-α]吡啶-5-基)苯腈
英文别名：
Fadrozole;
4-(5,6,7,8-TETRAHYDROIMIDAZO[1,5-A]PYRIDIN-5-YL)BENZONITRILE HYDROCHLORIDE;
Fadrazole;
4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile;
4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile hydrochloride;
FADROZOLE HCL;
+-5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine hydrochloride;
fadrozole hydrochloride;
4-(5,6,7,8-tetrahydro-imidazo-[1,5a]-pyridin-5-yl)benzonitrile monohydrochloride;
5-(4-cyanophenyl)-5,6,7,8-tetrahydroimidazo<1,5-a>pyridine
精确分子量/精确质量：
259.08800
极性分子表面积/PSA：
41.61000
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。
贝尔斯坦号/MDL：
MFCD00866239
InChI：
The Key: UKCVAQGKEOJTSR-UHFFFAOYSA-N

物化性质展开↓

熔点：
231-233℃
沸点：
481.7ºC at 760mmHg
闪点：
245.1ºC
蒸汽压：
1.95E-09mmHg at 25°C
存储条件/存储方法：

室温储存

其它信息：

1.性状：粉末。
2.溶解度：二甲基亚砜(20毫克/毫升)

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DI4952500
CHEMICAL NAME :
Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-, monohydrochloride
CAS REGISTRY NUMBER :
102676-31-3
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C14-H13-N3.Cl-H
MOLECULAR WEIGHT :
259.76

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 :
200 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: 26,740,1995
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
47200 ug/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: 26,740,1995
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
163 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: 26,740,1995
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
63600 ug/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: 26,740,1995
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
5 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: 26,740,1995
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
2 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: 26,740,1995 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
2500 ug/kg
SEX/DURATION :
female 16-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - other effects to embryo
REFERENCE :
NISFAY Nippon Sanka Fujinka Gakkai Zasshi. Journal of the Japan Society of Obstetrics and Gynecology. (Nippon Sanka Fujinka Gakkai Zasshi, Hoken Kaikan Bekkan, 1-1 Sadohara-cho, Ichigaya, Shijuku-ku, Tokyo 162, Japan) V.1- 1949- Volume(issue)/page/year: 46,227,1994

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）:无

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积41.6

7.重原子数量:18

8.表面电荷:0

9.复杂度:311

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:2

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