2-[(carboxymethyl)[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid

• ChemBase编号: 180248
• 分子式: C12H15NO5
• 平均质量: 253.2512
• 单一同位素质量: 253.09502259
• SMILES: c1(CN(CC(=O)O)CC(=O)O)c(ccc(c1)C)O
• Canonical SMILES: OC(=O)CN(Cc1cc(C)ccc1O)CC(=O)O
• InChI: InChI=1S/C12H15NO5/c1-8-2-3-10(14)9(4-8)5-13(6-11(15)16)7-12(17)18/h2-4,14H,5-7H2,1H3,(H,15,16)(H,17,18)
• InChIKey: TUBSSJGEKPTQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(carboxymethyl)[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
• IUPAC传统名: [(carboxymethyl)[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
• 别名: [Carboxymethyl-(2-hydroxy-5-methyl-benzyl)amino]acetic acid

登记号

• CAS号: 1993-8-3
• PubChem SID: 164236158
• PubChem CID: 11460459

理论计算性质

• Acid pKa: 2.5322723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7373507
• LogD (pH = 7.4): -5.163069
• Log P: -1.7462366
• 摩尔折射率: 63.792 cm^3
• 极化性: 24.541056 Å^3
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true