氯苯氨啶

氯苯氨啶 基本信息
CAS号 7761-45-7 分子式 C11H10Cl2N4
分子量 269.13000 精确质量  268.02800
PSA  77.82000 LogP  4.08560

基本信息 展开↓

CAS号:
7761-45-7
3D弹球模型:
立即前往扯扯看
分子式:
C11H10Cl2N4
分子量:
269.13000
中文名称:
氯苯氨啶
英文名称:
5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
中文别名:
氯苯氨啶;
5-(3,4-二氯苯基)-6-甲基嘧啶-2,4-二胺
英文别名:
5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine;
METOPRINE,METHODICHLOROPHEN;
BW-197U;
2aov;
DDMP;
METOPRINE;
SK 5265;
Methodichlorophen
精确分子量/精确质量:
268.02800
极性分子表面积/PSA:
77.82000
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。
InChI:
The Key: VQJHOPSWBGJHQS-UHFFFAOYSA-N

物化性质展开↓

密度:
1.447g/cm3
熔点:
275-276ºC
沸点:
483.7ºC at 760 mmHg
闪点:
246.3ºC
折射率:
1.678

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UV8180000
CHEMICAL NAME :
Pyrimidine, 2,4-diamino-5-(3,4-dichlorophenyl)-6-methyl-
CAS REGISTRY NUMBER :
7761-45-7
BEILSTEIN REFERENCE NO. :
0223622
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C11-H10-Cl2-N4
MOLECULAR WEIGHT :
269.15
WISWESSER LINE NOTATION :
T6N CNJ BZ DZ ER CG DG& F1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Tumorigenic - active as anti-cancer agent
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
40 mg/kg/21D-I
TOXIC EFFECTS :
Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
2500 ug/kg
SEX/DURATION :
female 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5 mg/kg
SEX/DURATION :
female 8-9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
7500 ug/kg
SEX/DURATION :
female 6-8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

MUTATION DATA

TEST SYSTEM :
Human
DOSE/DURATION :
2800 ug/kg
REFERENCE :
RBBIAL Revista Brasileira de Biologia. Brazilian Review of Biology. (Academia Brasileira de Ciencias, Caixa Postal 229, ZC-00 Rio de Janeiro, Brazil) V.1- 1941- Volume(issue)/page/year: 25,145,1965

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:2

3.氢键受体数量:4

4.可旋转化学键数量:1

5.互变异构体数量:17

6.拓扑分子极性表面积:77.8

7.重原子数量:17

8.表面电荷:0

9.复杂度:266

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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