2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid hydrochloride

• ChemBase编号: 811734
• 分子式: C12H18ClNO5
• 平均质量: 291.72802
• 单一同位素质量: 291.08735036
• SMILES: Cl.C(C(=O)O)(c1c(c(c(cc1C)OC)OC)OC)N
• Canonical SMILES: COc1c(OC)c(OC)cc(c1C(C(=O)O)N)C.Cl
• InChI: InChI=1S/C12H17NO5.ClH/c1-6-5-7(16-2)10(17-3)11(18-4)8(6)9(13)12(14)15;/h5,9H,13H2,1-4H3,(H,14,15);1H
• InChIKey: UAZOZMFOGISFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(2,3,4-trimethoxy-6-methylphenyl)acetic acid hydrochloride
• IUPAC传统名: amino(2,3,4-trimethoxy-6-methylphenyl)acetic acid hydrochloride
• 别名: 2-AMINO-2-(2,3,4-TRIMETHOXY-6-METHYLPHENYL)ACETIC ACID HYDROCHLORIDE

理论计算性质

• Acid pKa: 1.5903457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4324316
• LogD (pH = 7.4): -1.4811378
• Log P: -1.4320745
• 摩尔折射率: 64.7921 cm^3
• 极化性: 25.428116 Å^3
• 极化表面积: 91.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%