1-ethylpiperidine-4-carboxylic acid hydrochloride

• ChemBase编号: 15716
• 分子式: C8H16ClNO2
• 平均质量: 193.67114
• 单一同位素质量: 193.08695644
• SMILES: C(N1CCC(CC1)C(=O)O)C.Cl
• Canonical SMILES: CCN1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-9-5-3-7(4-6-9)8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: ACGTVBMLMATARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethylpiperidine-4-carboxylic acid hydrochloride
• IUPAC传统名: 1-ethylpiperidine-4-carboxylic acid hydrochloride
• 别名: 1-Ethylpiperidine-4-carboxylic acid hydrochloride; 1-Ethylpiperidine-4-carboxylic acid hydrochloride

登记号

• MDL号: MFCD06800707
• PubChem SID: 160979023
• PubChem CID: 45075030

理论计算性质

• Acid pKa: 4.300095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1309223
• LogD (pH = 7.4): -2.111225
• Log P: -2.1104465
• 摩尔折射率: 43.1186 cm^3
• 极化性: 16.785397 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 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): C8H16ClNO2

详细说明

Sigma Aldrich - CBR00745

Other Notes
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