2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide

• ChemBase编号: 26602
• 分子式: C11H14N2OS
• 平均质量: 222.30666
• 单一同位素质量: 222.08268408
• SMILES: c1(c(sc2c1CCC2)N)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC2)NC1CC1
• InChI: InChI=1S/C11H14N2OS/c12-10-9(11(14)13-6-4-5-6)7-2-1-3-8(7)15-10/h6H,1-5,12H2,(H,13,14)
• InChIKey: MYEHOGZQWBRXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• IUPAC传统名: 2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
• 别名: 2-amino-N-cyclopropyl-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide; 2-Amino-N-cyclopropyl-5,6-dihydro-4H-cyclopenta-[b]thiophene-3-carboxamide

登记号

• MDL号: MFCD03422653
• PubChem SID: 160989909
• PubChem CID: 4469616

理论计算性质

• Acid pKa: 15.949653
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4207618
• LogD (pH = 7.4): 2.4207637
• Log P: 2.4207637
• 摩尔折射率: 61.0297 cm^3
• 极化性: 22.421497 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170 - 172°C
• 疏水性(logP): 2.025

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%