1-苄基-5-苯基巴比妥酸

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-

HCID 166340CAS 72846-00-5

子结构检索查找相似结构

基本信息

标准SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
分子式: C17H14N2O3
平均分子量: 294.3 g/mol
单同位素质量: 294.10044231

名称与标识

首选名称: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-
IUPAC: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
中文名: 1-苄基-5-苯基巴比妥酸
英文名: 1-Phenylmethyl-5-phenyl-barbituric acid
分子式: C17H14N2O3
分子量: 294.3

名称与别名

1-Benzyl-5-phenylbarbituric acid72846-00-52,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-EINECS 276-940-2DTXSID10888290RefChem:442825DTXCID201027570276-940-21-benzyl-5-phenylpyrimidine-2,4,6(1h,3h,5h)-trioneBenzyl-5-phenylbarbituric acid1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trioneMFCD00082750

展开更多名称

1-苄基-5-苯基巴比妥1-苯基-5-苯基巴比妥酸1-苄基-5-苯基巴比妥酸1-苄基-5-苯基丙二酰脲1-苄基-5-苯基巴比妥酸, 98+%5-苯基-1-(苯基甲基)-2,4,6(1H,3H,5H)-嘧啶三酮LABOTEST-BB LT00454619Barbituric Acid Impurity 45-Phenyl-1-benzylbarbituric acid1-Benzyl-5-phenyl-1-barbituric acid1-Benzyl-5-phenylbarbituric Acid >SODIUM1-BENZYL-5-PHENYLBARBITURICACID1-Benzyl-5-phenylbarbituric acid, 98+%

5-phenyl-1-benzyl-1,3,5-trihydropyrimidine-2,4,6-trione1-Phenylmethyl-5-phenyl-barbituric acidSCHEMBL669991-benzyl-5-phenylbarbiturate1-benzyl-5-phenyl-hexahydropyrimidine-2,4,6-trioneSCHEMBL16592581SBB057920AKOS015889672

数据库标识

CAS: 72846-00-5
PubChem CID: 166340
DTXSID: DTXSID10888290
EC Number: 276-940-2
Nikkaji: J318.872H

性质

结构计算性质

XLogP: 2.2
极性表面积: 66.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 3
重原子: 22
形式电荷: 0
复杂度: 451

物理化学性质

熔点: 163 · 163-165°C
密度: 1.304 · 1.304±0.06 g/cm3(Predicted)
酸度系数(pKa): 4.29 · 4.29±0.20(Predicted)
水溶解性: Soluble in acetone. Slightly soluble in water.
InChI: InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
SMILES: C1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1
LogP: 2.3 at · 2.3 at 20℃
CAS 数据库: 72846 · 72846-00-5(CAS DataBase Reference)
EPA化学物质信息: 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5)

安全与法规

GHS分类

GHS Classification · 5 条

This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.

Danger

H301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

危害信息

Regulatory Information · 2 条

Status: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27566

1-Benzyl-5-phenylbarbituric acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (84.4%)

安全数据

tsca: TSCA listed
安全说明: 22-24/25-45
危险品标志: T
危险类别码: 25

化学与工业

用途与制造

General Manufacturing Information2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-: ACTIVE

应用领域

用途医药中间体

试剂价格

L12954 · 25g: 1-苄基-5-苯基巴比妥酸, 98+%1-Benzyl-5-phenylbarbituric acid, 98+% — 741元
B2789 · 1G: 1-苄基-5-苯基巴比妥酸1-Benzyl-5-phenylbarbituric Acid — 120元

供应商50 家

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

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