4-Imidazolidinone,5-(2-methylpropyl)-3-(2-propen-1-yl)-2-thioxo-
- 中文别名：阿布妥因
- 中文释义：阿布妥因
- 英文别名：5-(2-methylpropyl)-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one;
3-Allyl-5-isobutyl-2-thiohydantoin;
BAX 422 Z;
Euprax;
3-allyl-5-isobutyl-2-thioxo-imidazolidin-4-one;
ALBUTOIN;
Coord
- CAS No.：830-89-7
- 分子式：C10H16N2OS
- 分子量：0
- 精确分子量：212.09800
- PSA：71.47000
- InChI：The Key: RATGSRSDPNECNO-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.12g/cm3
- 沸点：
- 275.2ºC at 760 mmHg
- 闪点：
- 120.3ºC
- 折射率：
- 1.558
安全信息
- 密度：
- 1.12g/cm3
- 沸点：
- 275.2ºC at 760 mmHg
- 闪点：
- 120.3ºC
- 折射率：
- 1.558
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- NJ0775300
- CHEMICAL NAME :
- 4-Imidazolidinone, 5-(2-methylpropyl)-3-(2-propenyl)-2-thioxo-
- CAS REGISTRY NUMBER :
- 830-89-7
- BEILSTEIN REFERENCE NO. :
- 0163719
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 4
- MOLECULAR FORMULA :
- C10-H16-N2-O-S
- MOLECULAR WEIGHT :
- 212.34
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 785 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 3,107,1961
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 294 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 3,107,1961 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 500 mg/kg/10D-I
- TOXIC EFFECTS :
- Endocrine - evidence of thyroid hypofunction Endocrine - changes in thyroid weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 3,107,1961
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 10200 mg/kg/17D-I
- TOXIC EFFECTS :
- Behavioral - tolerance
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 3,107,1961
海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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）:2.1
2.氢键供体数量:1
3.氢键受体数量:2
4.可旋转化学键数量:4
5.互变异构体数量:4
6.拓扑分子极性表面积:64.4
7.重原子数量:14
8.表面电荷:0
9.复杂度:263
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
