ethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate

• ChemBase编号: 26885
• 分子式: C11H13ClN2O4S
• 平均质量: 304.74992
• 单一同位素质量: 304.02845559
• SMILES: c1(c(c(c(s1)C(=O)N)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc(c1C)C(=O)N
• InChI: InChI=1S/C11H13ClN2O4S/c1-3-18-11(17)7-5(2)8(9(13)16)19-10(7)14-6(15)4-12/h3-4H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: CEIOBEXWUWBOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• IUPAC传统名: ethyl 5-carbamoyl-2-(2-chloroacetamido)-4-methylthiophene-3-carboxylate
• 别名: Ethyl 5-(aminocarbonyl)-2-[(chloroacetyl)amino]-4-methylthiophene-3-carboxylate; 5-Carbamoyl-2-(2-chloro-acetylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD01354258
• PubChem SID: 160990192
• PubChem CID: 1987762

理论计算性质

• Acid pKa: 9.76982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2015018
• LogD (pH = 7.4): 2.199768
• Log P: 2.201524
• 摩尔折射率: 72.6175 cm^3
• 极化性: 26.852245 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.331

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%