1-methylazepane-2-carboxylic acid hydrochloride

• ChemBase编号: 143681
• 分子式: C8H16ClNO2
• 平均质量: 193.67114
• 单一同位素质量: 193.08695644
• SMILES: CN1CCCCCC1C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCCCCN1C.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-9-6-4-2-3-5-7(9)8(10)11;/h7H,2-6H2,1H3,(H,10,11);1H
• InChIKey: PHHCDXJJVBJPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylazepane-2-carboxylic acid hydrochloride
• IUPAC传统名: 1-methylazepane-2-carboxylic acid hydrochloride
• 别名: 1-Methylazepane-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD07781082
• PubChem SID: 162237898
• PubChem CID: 45595373

理论计算性质

• Acid pKa: 1.9408306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5556521
• LogD (pH = 7.4): -1.5557948
• Log P: -1.5555907
• 摩尔折射率: 42.561 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: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H16ClNO2

详细说明

Sigma Aldrich - CBR00944

Other Notes
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