2,4,6(1H,3H,5H)-Pyrimidinetrione,5-phenyl-5-(2-propen-1-yl)-
- 中文别名：苯烯比妥
- 中文释义：苯烯比妥;丙烯苯比妥 丙烯巴比妥
- 英文别名：5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione;
Allophenylum;
Alphenal;
Phenallymal;
Alpheba;
Alphasem;
Phenallymalum;
Prophenal;
5-Phenyl-5-allylbarbitursaeure;
5-Allyl-5-phenyl-barbitursaeure;
5-allyl-5-phenyl-pyrimidine-2,4,6-trione;
Alphenate;
Fenallymal;
5-Allyl-5-phenylbarbituric acid;
5-phenyl-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione;
Allofenyl
- CAS No.：115-43-5
- 分子式：
C13H12N2O3
- 分子量：244.25
- 精确分子量：244.08500
- PSA：75.27000
- InChI：The Key: WOIGZSBYKGQJGL-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.222g/cm3
- 折射率：
- 1.549
- 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：
- 1.222g/cm3
- 折射率：
- 1.549
- 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 :
- CQ0460000
- CHEMICAL NAME :
- Barbituric acid, 5-allyl-5-phenyl-
- CAS REGISTRY NUMBER :
- 115-43-5
- BEILSTEIN REFERENCE NO. :
- 0227510
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 3
- MOLECULAR FORMULA :
- C13-H12-N2-O3
- MOLECULAR WEIGHT :
- 244.27
- WISWESSER LINE NOTATION :
- T6VMVMV FHJ F2U1 FR
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 233 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- SFTIAE Svensk Farmaceutisk Tidskrift. Swedish Journal of Pharmacy. (POB 1136, Stockholm 111 81, Sweden) V.1- 1897- Volume(issue)/page/year: 56,31,1952
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 280 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 17,390,1962
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 265 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 17,390,1962
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
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:3
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:18
8.表面电荷:0
9.复杂度:377
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
