2-(dimethylamino)-2-(4-methylphenyl)acetic acid hydrochloride

• ChemBase编号: 143677
• 分子式: C11H16ClNO2
• 平均质量: 229.70324
• 单一同位素质量: 229.08695644
• SMILES: Cc1ccc(cc1)C(C(=O)O)N(C)C.Cl
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8-4-6-9(7-5-8)10(11(13)14)12(2)3;/h4-7,10H,1-3H3,(H,13,14);1H
• InChIKey: GDKDKSWVNCTWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)acetic acid hydrochloride
• IUPAC传统名: (dimethylamino)(4-methylphenyl)acetic acid hydrochloride
• 别名: (Dimethylamino)(4-methylphenyl)acetic acid hydrochloride

登记号

• PubChem SID: 162237894
• PubChem CID: 53398868

理论计算性质

• Acid pKa: 1.7705429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61075604
• LogD (pH = 7.4): -0.61349386
• Log P: -0.61078763
• 摩尔折射率: 55.4718 cm^3
• 极化性: 21.48813 Å^3
• 极化表面积: 40.54 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): C11H16ClNO2

详细说明

Sigma Aldrich - CBR00810

Other Notes
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