methyl 2-amino-2-(3-methylphenyl)acetate hydrochloride

• ChemBase编号: 143731
• 分子式: C10H14ClNO2
• 平均质量: 215.67666
• 单一同位素质量: 215.07130637
• SMILES: Cc1cccc(c1)C(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7-4-3-5-8(6-7)9(11)10(12)13-2;/h3-6,9H,11H2,1-2H3;1H
• InChIKey: UCKBNDGDRIXKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-2-(3-methylphenyl)acetate hydrochloride
• IUPAC传统名: methyl 2-amino-2-(3-methylphenyl)acetate hydrochloride
• 别名: Methyl amino(3-methylphenyl)acetate hydrochloride

登记号

• MDL号: MFCD13194017
• PubChem SID: 162237948
• PubChem CID: 50944342

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19948566
• LogD (pH = 7.4): 1.3640739
• Log P: 1.4482692
• 摩尔折射率: 50.1716 cm^3
• 极化性: 19.90118 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H14ClNO2

详细说明

Sigma Aldrich - CBR00930

Other Notes
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