ethyl 2-amino-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

• ChemBase编号: 231740
• 分子式: C10H14N2O3S
• 平均质量: 242.29476
• 单一同位素质量: 242.07251332
• SMILES: c1(c(sc(c1C)C(=O)NC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)NC
• InChI: InChI=1S/C10H14N2O3S/c1-4-15-10(14)6-5(2)7(9(13)12-3)16-8(6)11/h4,11H2,1-3H3,(H,12,13)
• InChIKey: BWHSRARJTQMOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
• 别名: 2-Amino-4-methyl-5-methylcarbamoyl-thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03988762
• PubChem SID: 164287650
• PubChem CID: 2435390

理论计算性质

• Acid pKa: 14.715152
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8212198
• LogD (pH = 7.4): 1.8212198
• Log P: 1.8212199
• 摩尔折射率: 62.5984 cm^3
• 极化性: 22.961023 Å^3
• 极化表面积: 81.42 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: 151 - 153°C
• 疏水性(logP): 1.486

产品相关信息

• 纯度: 95%