(3-methylphenyl)(thiophen-2-yl)methanamine

• ChemBase编号: 308480
• 分子式: C12H13NS
• 平均质量: 203.30332
• 单一同位素质量: 203.07687042
• SMILES: c1(sccc1)C(c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)C(c1cccs1)N
• InChI: InChI=1S/C12H13NS/c1-9-4-2-5-10(8-9)12(13)11-6-3-7-14-11/h2-8,12H,13H2,1H3
• InChIKey: PKJLLSNXRMTERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methylphenyl)(thiophen-2-yl)methanamine
• IUPAC传统名: (3-methylphenyl)(thiophen-2-yl)methanamine
• 别名: 1-(3-methylphenyl)-1-(2-thienyl)methanamine

登记号

• CAS号: 933684-20-9
• MDL号: MFCD11053979

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.56651783
• LogD (pH = 7.4): 2.131335
• Log P: 3.3095572
• 摩尔折射率: 60.7453 cm^3
• 极化性: 23.717821 Å^3
• 极化表面积: 26.02 Å^2