3-(dimethylamino)butanoic acid hydrochloride

• ChemBase编号: 33312
• 分子式: C6H14ClNO2
• 平均质量: 167.63386
• 单一同位素质量: 167.07130637
• SMILES: C(C(=O)O)C(N(C)C)C.Cl
• Canonical SMILES: CC(N(C)C)CC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(7(2)3)4-6(8)9;/h5H,4H2,1-3H3,(H,8,9);1H
• InChIKey: ZFJBEKTVAWXJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)butanoic acid hydrochloride
• IUPAC传统名: 3-(dimethylamino)butanoic acid hydrochloride
• 别名: 3-(Dimethylamino)butanoic acid hydrochloride; 3-(Dimethylamino)butanoic acid hydrochloride

登记号

• MDL号: MFCD11696435
• PubChem SID: 160996619
• PubChem CID: 44118482

理论计算性质

• Acid pKa: 4.00798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4182575
• LogD (pH = 7.4): -2.4087539
• Log P: -2.4079008
• 摩尔折射率: 35.1909 cm^3
• 极化性: 13.835553 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C6H14ClNO2

详细说明

Sigma Aldrich - CBR00883

Other Notes
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