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碘西他酸
- 基本信息
- 物化性质
- 安全信息
- 毒理性
- 海关数据
- 结构与计算化学
碘西他酸 基本信息
- 中文名称：
- 碘西他酸
- 中文别名：
- 碘西他酸;
3-(N-(3-氨基-2,4,6-三碘苯基)乙酰氨基)-2-甲基丙酸
- 英文名称：
- Propanoic acid,3-[acetyl(3-amino-2,4,6-triiodophenyl)amino]-2-methyl-
- 英文别名：
- 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid;
Cholimil;
DRC 1201;
Acide iocetamique [INN-French];
N-(3-amino-2,4,6-triiodophenyl)-3-acetamido-2-methyl-propionic acid;
Colebrina;
IOCETAMIC ACID;
Acidum jocetamicum;
Iocetamsaeure;
Acidum iocetamicum [INN-Latin];
Cholebrine;
Acido iocetamico [INN-Spanish]
- CAS No.：
- 16034-77-8
- 分 子 式：
- C12H13I3N2O3
- 分 子 量：
- 613.97
- 精确分子量：
- 613.80600
- PSA：
- 83.63000
- EINECS：
- 240-173-1
- InChI：
- The Key: GSVQIUGOUKJHRC-UHFFFAOYSA-N
- 危险品标志：
- Low toxicity by ingestion.
- 安全术语：
- Moderately toxic by intraperitoneal, subcutaneous, and intravenous routes. Low toxicity by ingestion. When heated to decomposition it emits toxic vapors of NOx and I−.
- 分子结构式：
-
- SDS：
- 查看
碘西他酸 物化性质
- 密度：
- 2.416g/cm3
- 熔点：
- 224-225ºC
- 沸点：
- 658.2ºC at 760 mmHg
- 闪点：
- 351.9ºC
- 折射率：
- 1.75
- 蒸汽压：
- 3.21E-18mmHg at 25°C
碘西他酸 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UE6050000
- CHEMICAL NAME :
- Propionic acid,
3-(acetyl-(3-amino-2,4,6-triiodophenyl)amino)-2-methy
l-
- CAS REGISTRY NUMBER :
- 16034-77-8
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C12-H13-I3-N2-O3
- MOLECULAR WEIGHT :
- 613.97
- WISWESSER LINE NOTATION :
- ZR BI DI FI CNV1&1Y1&VQ
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 :
- 7100 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - acute pulmonary edema
Gastrointestinal - other changes
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
14,232,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 700 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
Lungs, Thorax, or Respiration - acute pulmonary edema
Gastrointestinal - other changes
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E.
First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year:
14,232,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 410 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc.,
Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC
20037) V.6- 1963- Volume(issue)/page/year: 13,997,1970
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOES - National Occupational Exposure Survey (1983)
NOES Hazard Code - X6131
No. of Facilities: 10 (estimated)
No. of Industries: 1
No. of Occupations: 1
No. of Employees: 260 (estimated)
No. of Female Employees: 140 (estimated)
碘西他酸 海关数据
中国海关编码：2924299090
- 概述：
- 2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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:30.0%
- 申报要素：
- 品名, 成分含量, 用途, 包装
- 摘要/Summary：
- 2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
碘西他酸 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）:2.6
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:无
6.拓扑分子极性表面积:83.6
7.重原子数量:20
8.表面电荷:0
9.复杂度:383
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
