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

• ChemBase编号: 796049
• 分子式: C14H14N2O4S
• 平均质量: 306.33696
• 单一同位素质量: 306.06742794
• SMILES: s1c(c(c(c1c1ccc(cc1)[N+](=O)[O-])C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4S/c1-3-20-14(17)11-8(2)12(21-13(11)15)9-4-6-10(7-5-9)16(18)19/h4-7H,3,15H2,1-2H3
• InChIKey: CXRJNUVDWUINBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
• 别名: ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate; ETHYL 2-AMINO-4-METHYL-5-(4-NITRO-PHENYL)-THIOPHENE-3-CARBOXYLATE

登记号

• CAS号: 174072-89-0

理论计算性质

• Acid pKa: 17.758762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1983795
• LogD (pH = 7.4): 4.1983795
• Log P: 4.1983795
• 摩尔折射率: 80.08 cm^3
• 极化性: 30.986303 Å^3
• 极化表面积: 95.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%