methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate

• ChemBase编号: 85725
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: s1c(c(N)c(c1N1CCCCC1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1N)C#N)N1CCCCC1
• InChI: InChI=1S/C12H15N3O2S/c1-17-12(16)10-9(14)8(7-13)11(18-10)15-5-3-2-4-6-15/h2-6,14H2,1H3
• InChIKey: AMEIYXKGIMEQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
• 别名: methyl 3-amino-4-cyano-5-piperidinothiophene-2-carboxylate; Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate

登记号

• CAS号: 499771-09-4
• MDL号: MFCD00105183
• PubChem SID: 162072841
• PubChem CID: 2819895

理论计算性质

• Acid pKa: 19.44525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6911805
• LogD (pH = 7.4): 2.6911805
• Log P: 2.6911805
• 摩尔折射率: 71.1257 cm^3
• 极化性: 26.063892 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183-185°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%