1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride

• ChemBase编号: 143687
• 分子式: C11H20ClNO2
• 平均质量: 233.735
• 单一同位素质量: 233.11825657
• SMILES: C1CCC(CC1)(C(=O)O)N1CCCC1.Cl
• Canonical SMILES: OC(=O)C1(CCCCC1)N1CCCC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-10(14)11(6-2-1-3-7-11)12-8-4-5-9-12;/h1-9H2,(H,13,14);1H
• InChIKey: JNRFPRKDXKHARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride
• IUPAC传统名: 1-(pyrrolidin-1-yl)cyclohexane-1-carboxylic acid hydrochloride
• 别名: 1-Pyrrolidin-1-ylcyclohexanecarboxylic acid hydrochloride

登记号

• MDL号: MFCD13186350
• PubChem SID: 162237904
• PubChem CID: 53398910

理论计算性质

• Acid pKa: 1.9047675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62955004
• LogD (pH = 7.4): -0.62949705
• Log P: -0.62947595
• 摩尔折射率: 54.6677 cm^3
• 极化性: 21.574009 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

产品相关信息

• Empirical Formula (Hill Notation): C11H20ClNO2

详细说明

Sigma Aldrich - CBR00947

Other Notes
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