2-(4,5-dimethylthiophen-3-yl)ethan-1-amine

• ChemBase编号: 308300
• 分子式: C8H13NS
• 平均质量: 155.26052
• 单一同位素质量: 155.07687042
• SMILES: s1c(c(c(c1)CCN)C)C
• Canonical SMILES: Cc1c(CCN)csc1C
• InChI: InChI=1S/C8H13NS/c1-6-7(2)10-5-8(6)3-4-9/h5H,3-4,9H2,1-2H3
• InChIKey: MDVMPJVPHAZSJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethylthiophen-3-yl)ethan-1-amine
• IUPAC传统名: 2-(4,5-dimethylthiophen-3-yl)ethanamine
• 别名: 2-(4,5-dimethyl-3-thienyl)ethanamine

登记号

• CAS号: 933852-41-6
• MDL号: MFCD11053951

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.67734677
• LogD (pH = 7.4): 0.096103035
• Log P: 2.3273995
• 摩尔折射率: 46.4897 cm^3
• 极化性: 17.619768 Å^3
• 极化表面积: 26.02 Å^2