6-[(3-hydroxyphenyl)(methyl)amino]hexanoic acid

• ChemBase编号: 163709
• 分子式: C13H19NO3
• 平均质量: 237.29486
• 单一同位素质量: 237.13649347
• SMILES: c1c(cccc1N(CCCCCC(=O)O)C)O
• Canonical SMILES: OC(=O)CCCCCN(c1cccc(c1)O)C
• InChI: InChI=1S/C13H19NO3/c1-14(9-4-2-3-8-13(16)17)11-6-5-7-12(15)10-11/h5-7,10,15H,2-4,8-9H2,1H3,(H,16,17)
• InChIKey: DMBQUFNFVJPLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxyphenyl)(methyl)amino]hexanoic acid
• IUPAC传统名: 6-[(3-hydroxyphenyl)(methyl)amino]hexanoic acid
• 别名: (3-(Hydroxy-N-(methyl)-N-(5-carboxypentyl)aniline; 6-[(3-Hydroxyphenyl)methylamino]hexanoic Acid; N-(5-Carboxypentyl)-3-hydroxy-N-methylaniline

登记号

• CAS号: 887353-92-6
• PubChem SID: 162257844
• PubChem CID: 29975570

理论计算性质

• Acid pKa: 3.7867763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5489284
• LogD (pH = 7.4): -0.032567322
• Log P: 1.7425326
• 摩尔折射率: 67.2085 cm^3
• 极化性: 25.480526 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true