4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde

• ChemBase编号: 306725
• 分子式: C10H13NOS
• 平均质量: 195.28132
• 单一同位素质量: 195.07178504
• SMILES: c1(cc(sc1)C=O)CN1CCCC1
• Canonical SMILES: O=Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C10H13NOS/c12-7-10-5-9(8-13-10)6-11-3-1-2-4-11/h5,7-8H,1-4,6H2
• InChIKey: XVGJHCFLKVCPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde
• 别名: 4-(pyrrolidin-1-ylmethyl)thiophene-2-carbaldehyde

登记号

• CAS号: 893745-81-8
• MDL号: MFCD06803374

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1882717
• LogD (pH = 7.4): 1.5023243
• Log P: 1.9458238
• 摩尔折射率: 55.6156 cm^3
• 极化性: 20.892233 Å^3
• 极化表面积: 20.31 Å^2