乙苄香豆

乙苄香豆 基本信息
CAS号 435-97-2 分子式 C18H16O3
分子量 280.31800 精确质量  280.11000
PSA  50.44000 LogP  4.04050

基本信息 展开↓

CAS号:
435-97-2
3D弹球模型:
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分子式:
C18H16O3
分子量:
280.31800
中文名称:
乙苄香豆
英文名称:
phenprocoumon
中文别名:
乙苄香豆;
苯丙香豆素
英文别名:
phenprocoumon;
Falithrom;
Liquamar;
Falithiom;
Phenprocumon;
Phenprocumone;
Fencumar;
PHENPROCOUMON;
RO 1-4849;
Marcumar;
Marcoumar
精确分子量/精确质量:
280.11000
极性分子表面积/PSA:
50.44000
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:
207-108-9
InChI:
The Key: DQDAYGNAKTZFIW-UHFFFAOYSA-N

物化性质展开↓

密度:
1.261g/cm3
熔点:
179.5ºC
沸点:
419.5ºC at 760mmHg
闪点:
151.8ºC
折射率:
1.638
蒸汽压:
0mmHg at 25°C

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
海关代码:
2932209090

合成路线查看所有的合成路线

  • 1076-38-6

    4-羟基香豆素

  • +

  • 93-54-9

    1-苯丙醇

  • ~95%

  • 435-97-2

    乙苄香豆

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GN6769000
CHEMICAL NAME :
Coumarin, 3-(alpha-ethylbenzyl)-4-hydroxy-
CAS REGISTRY NUMBER :
435-97-2
BEILSTEIN REFERENCE NO. :
1291115
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C18-H16-O3

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 :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,107,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
190 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,107,1954
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 :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,107,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,107,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
62 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 222,107,1954 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
13500 ug/kg/26W-I
TOXIC EFFECTS :
Blood - hemorrhage Blood - change in clotting factors Related to Chronic Data - death
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 21,145,1971
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
24900 ug/kg/52W-I
TOXIC EFFECTS :
Related to Chronic Data - death
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 21,145,1971

海关数据查看详细

中国海关编码:2932209090

概述:
2932209090. 其他内酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:3

4.可旋转化学键数量:3

5.互变异构体数量:3

6.拓扑分子极性表面积:46.5

7.重原子数量:21

8.表面电荷:0

9.复杂度:420

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:1

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