ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 140740
• 分子式: C12H13BrN2O3S
• 平均质量: 345.21222
• 单一同位素质量: 343.98302529
• SMILES: CCOC(=O)C1=C(NC(=O)NC1c1cc(cs1)Br)C
• Canonical SMILES: CC1=C(C(NC(=O)N1)c1cc(cs1)Br)C(=O)OCC
• InChI: InChI=1S/C12H13BrN2O3S/c1-3-18-11(16)9-6(2)14-12(17)15-10(9)8-4-7(13)5-19-8/h4-5,10H,3H2,1-2H3,(H2,14,15,17)
• InChIKey: YNWSWWUSPZNGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• 别名: 4-(4-溴噻吩-2-基)-6-甲基-2-氧-1,2,3,4-四氢嘧啶-5-羧酸乙酯; Ethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; 4-(4-Bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03883530
• PubChem SID: 162234980; 24884959
• PubChem CID: 16218211

理论计算性质

• Acid pKa: 12.131002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9219363
• LogD (pH = 7.4): 1.9219292
• Log P: 1.9219364
• 摩尔折射率: 75.9466 cm^3
• 极化性: 28.884739 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 208-212 °C

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C12H13BrN2O3S

详细说明

Sigma Aldrich - 668095

包装
1 g in glass bottle