2,4,6(1H,3H,5H)-Pyrimidinetrione,5-(1-methylpropyl)-5-(2-propen-1-yl)-
- 中文别名：他布比妥 CIII
- 中文释义：他布比妥 CIII;5-Allyl-5-(1-methylpropyl) barbituric acid 5-(1-Methylpropyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 英文别名：5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;
Talbumalum;
5-Allyl-5-sec-butylbarbituric acid;
5-allyl-5-sec-butyl-pyrimidine-2,4,6-trione;
Lotusate;
TALBUTAL;
Talbutalum;
Talbutale;
5-Allyl-5-sec-butyl-barbitursaeure
- CAS No.：115-44-6
- 分子式：C11H16N2O3
- 分子量：224.29
- 精确分子量：224.11600
- PSA：75.27000
- InChI：The Key: BJVVMKUXKQHWJK-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.098g/cm3
- 折射率：
- 1.487
- 蒸汽压：
- 0.000384mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
安全信息
- 密度：
- 1.098g/cm3
- 折射率：
- 1.487
- 蒸汽压：
- 0.000384mmHg at 25°C
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CP8225000
- CHEMICAL NAME :
- Barbituric acid, 5-allyl-5-sec-butyl-
- CAS REGISTRY NUMBER :
- 115-44-6
- LAST UPDATED :
- 199604
- DATA ITEMS CITED :
- 10
- MOLECULAR FORMULA :
- C11-H16-N2-O3
- MOLECULAR WEIGHT :
- 224.29
- WISWESSER LINE NOTATION :
- T6VMVMV FHJ FY2&1 F2U1
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 :
- 57500 ug/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: 21,315,1972
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 75 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 44,325,1932
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 68 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 143 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 44,325,1932
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 55 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 44,325,1932
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JACSAT Journal of the American Chemical Society. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1879- Volume(issue)/page/year: 57,1961,1935
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - pigeon
- DOSE/DURATION :
- 56 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: 21,315,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - duck
- DOSE/DURATION :
- 100 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: 21,315,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Bird - wild bird species
- DOSE/DURATION :
- 75 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: 21,315,1972
- 毒理学数据：
口服-大鼠 LD50： 57.5 毫克/公斤;口服-豚鼠LD50: 56 毫克/公斤。
海关数据
中国海关编码：2933540000
- 概述：
- 2933540000 其他丙二酰脲（巴比土酸）的衍生物以及它们的盐。监管条件:无。增值税率:17.0%。退税率:9.0%。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：
- 2933540000 other derivatives of malonylurea (barbituric acid); salts thereof。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:20.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：57.62
2、 摩尔体积（cm3/mol）：204.2
3、 等张比容（90.2K）：496.4
4、 表面张力（dyne/cm）：34.9
5、 极化率（10-24cm3）：22.84
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:3
4.可旋转化学键数量:4
5.互变异构体数量:5
6.拓扑分子极性表面积75.3
7.重原子数量:16
8.表面电荷:0
9.复杂度:329
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
