ethyl 6-methyl-2-phenylquinoline-4-carboxylate
- 中文别名：辛可芬酯
- 中文释义：辛可芬酯;喹本甲醇乙酯
- 英文别名：ethyl 6-methyl-2-phenylquinoline-4-carboxylate;
Neocinchophen;
Neophan;
Tolysin;
6-methyl-2-phenyl-quinoline-4-carboxylic acid ethyl ester;
Neoatophan;
Neoquinophan;
6-Methyl-2-phenyl-chinolin-4-carbonsaeure-aethylester;
Neocincophen;
Novo-rheumatophin;
Novatophan;
Neomagnephen;
Neu-nylofanol
- CAS No.：485-34-7
- 分子式：
C19H17NO2
- 分子量：291.34400
- 精确分子量：291.12600
- PSA：39.19000
- InChI：The Key: BUDBHJPMAKXMLD-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.152g/cm3
- 沸点：
- 455.7ºC at 760 mmHg
- 闪点：
- 229.4ºC
- 折射率：
- 1.613
- 蒸汽压：
- 1.72E-08mmHg at 25°C
安全信息
- 密度：
- 1.152g/cm3
- 沸点：
- 455.7ºC at 760 mmHg
- 闪点：
- 229.4ºC
- 折射率：
- 1.613
- 蒸汽压：
- 1.72E-08mmHg at 25°C
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- VB2251850
- CHEMICAL NAME :
- 4-Quinolinecarboxylic acid, 6-methyl-2-phenyl-, ethyl ester
- CAS REGISTRY NUMBER :
- 485-34-7
- BEILSTEIN REFERENCE NO. :
- 0251071
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C19-H17-N-O2
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 7 gm/kg/7D-I
- TOXIC EFFECTS :
- Liver - other changes
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 48,341,1933
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 21600 mg/kg/7W-I
- TOXIC EFFECTS :
- Liver - other changes
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 48,341,1933
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:4.4
2.氢键供体数量:0
3.氢键受体数量:3
4.可旋转化学键数量:4
5.互变异构体数量:3
6.拓扑分子极性表面积:39.2
7.重原子数量:22
8.表面电荷:0
9.复杂度:378
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
