3-Isoxazolecarboxylicacid, 5-methyl-, 2-(phenylmethyl)hydrazide
- 中文别名：异卡波肼
- 中文释义：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
- CAS No.：59-63-2
- 分子式：
C12H13N3O2
- 分子量：231.25052
- 精确分子量：231.10100
- PSA：67.16000
- 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)
- 分子结构式：
物化性质
- 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
- 密度：
- 1.206g/cm3
- 熔点：
- 98-100ºC
- 沸点：
- 394.5ºC at 760mmHg
- 闪点：
- 192.4ºC
- 折射率：
- 1.573
毒理性
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
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
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
