异卡波肼

异卡波肼 基本信息
CAS号 59-63-2 分子式 C12H13N3O2
分子量 231.25100 精确质量 　231.10100
PSA 　67.16000 LogP 　2.19940
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
59-63-2
3D弹球模型：
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分子式：
C12H13N3O2
分子量：
231.25100
中文名称：
异卡波肼
英文名称：
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
中文别名：
异卡波肼;
异恶唑酰肼
英文别名：
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;
Isocarboxazida;
Isocarbossazide;
isocarboxazide;
Marplan;
Isocarbonazid;
isocarboxazid;
isocarboxacid;
Isocarboxazidum;
5-Methyl-isoxazol-3-carbonsaeure-(N'-benzyl-hydrazid);
Isocarboxyzid;
N-Benzyl-N'-<5-methyl-isoxazol-3-yl>-carbonyl-hydrazin;
5-methyl-isoxazole-3-carboxylic acid-(N'-benzyl-hydrazide);
Enerzer;
Benazide
精确分子量/精确质量：
231.10100
极性分子表面积/PSA：
67.16000
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：
200-438-4
InChI：
InChI=1/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

物化性质展开↓

密度：
1.206g/cm3
熔点：
98-100ºC
沸点：
394.5ºC at 760mmHg
闪点：
192.4ºC
折射率：
1.573

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2934999090

合成路线查看所有的合成路线

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    苯甲醛

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NY2625000
CHEMICAL NAME :
3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide
CAS REGISTRY NUMBER :
59-63-2
BEILSTEIN REFERENCE NO. :
0201295
LAST UPDATED :
199612
DATA ITEMS CITED :
17
MOLECULAR FORMULA :
C12-H13-N3-O2
MOLECULAR WEIGHT :
231.28
WISWESSER LINE NOTATION :
T5NOJ C1 EVMM1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
4800 ug/kg/21W-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - other changes Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - monoamine oxidase
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
280 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 :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
199 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 :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
193 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 :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
138 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 :
150 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 :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>40 mg/kg
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
160 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
130 mg/kg
SEX/DURATION :
female 10-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
100 mg/kg
SEX/DURATION :
female 10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
DNA damage
TYPE OF TEST :
DNA damage

MUTATION DATA

TEST SYSTEM :
Rodent - mouse
DOSE/DURATION :
49 mg/kg
REFERENCE :
JTEHD6 Journal of Toxicology and Environmental Health. (Hemisphere Pub., 1025 Vermont Ave., NW, Washington, DC 20005) V.1- 1975/76- Volume(issue)/page/year: 9,287,1982 *** REVIEWS *** TOXICOLOGY REVIEW IDPYAK Industrial Pharmacology. (Mount Kisco, NY) V.1-3, 1974-79. Discontinued. Volume(issue)/page/year: 2,209,1975 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6269 No. of Facilities: 9 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 339 (estimated) No. of Female Employees: 170 (estimated)

海关数据查看详细

中国海关编码：2934999090

概述：
2934999090. 其他杂环化合物. 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：
2934999090. other heterocyclic compounds. 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:2

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:2

6.拓扑分子极性表面积:67.2

7.重原子数量:17

8.表面电荷:0

9.复杂度:254

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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