地巴唑

地巴唑 基本信息
CAS号 621-72-7 分子式 C14H12N2
分子量 208.25800 精确质量  208.10000
PSA  28.68000 LogP  3.15370

基本信息 展开↓

CAS号:
621-72-7
3D弹球模型:
立即前往扯扯看
分子式:
C14H12N2
分子量:
208.25800
中文名称:
地巴唑
英文名称:
2-Benzyl-1H-benzimidazole
中文别名:
地巴唑;
2-苄基苯并咪唑
英文别名:
2-Benzyl-1H-benzimidazole;
2-benzyl-1H-benzimidazole
精确分子量/精确质量:
208.10000
极性分子表面积/PSA:
28.68000
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:
210-703-6
InChI:
InChI=1/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)

生产制备方法及用途展开↓

制备方法


用于治疗高血压。

用途简介


物化性质展开↓

密度:
1.193 g/cm3
熔点:
187ºC
沸点:
453.5ºC at 760 mmHg
闪点:
252.1ºC
存储条件/存储方法:
通风低温干燥,与库房食品原料分开存放

安全信息展开↓

海关代码:
2942000000

合成路线查看所有的合成路线

  • 1504-26-3

    Phenylessigsaeure-[2-nitro-anilid]

  • ~99%

  • 621-72-7

    地巴唑

  • 1189540-60-0

    N-(2-aminophenyl)-2-phenyl-N'-tosylacetamid amide

  • ~95%

  • 621-72-7

    地巴唑

  • 103-82-2

    苯乙酸

  • +

  • 95-54-5

    1,2-苯二胺

  • ~94%

  • 621-72-7

    地巴唑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DD6206000
CHEMICAL NAME :
Benzimidazole, 2-benzyl-
CAS REGISTRY NUMBER :
621-72-7
BEILSTEIN REFERENCE NO. :
0159495
LAST UPDATED :
199612
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C14-H12-N2
MOLECULAR WEIGHT :
208.28
WISWESSER LINE NOTATION :
T56 BM DNJ C1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRZKAP Farmatsevtichnii Zhurnal (Kiev). (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.3- 1930- Volume(issue)/page/year: (1),44,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
KHFZAN Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1967- Volume(issue)/page/year: 24(6),25,1990
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
504 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 13,829,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
64400 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRXXBL French Demande Patent Document. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2292473
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRZKAP Farmatsevtichnii Zhurnal (Kiev). (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.3- 1930- Volume(issue)/page/year: (5),26,1983 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
2 mg/kg
SEX/DURATION :
female 9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
REFERENCE :
AKGIAO Akushcherstvo i Ginekologiya (Moscow). (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) No.1- 1936- Volume(issue)/page/year: 43(12),10,1967

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:1

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积:28.7

7.重原子数量:16

8.表面电荷:0

9.复杂度:223

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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