1-(propan-2-yl)piperidine-4-carbaldehyde hydrochloride

• ChemBase编号: 144330
• 分子式: C9H18ClNO
• 平均质量: 191.69832
• 单一同位素质量: 191.10769188
• SMILES: CC(C)N1CCC(CC1)C=O.Cl
• Canonical SMILES: O=CC1CCN(CC1)C(C)C.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-8(2)10-5-3-9(7-11)4-6-10;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: MSUVMAUWISTHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)piperidine-4-carbaldehyde hydrochloride
• IUPAC传统名: 1-isopropylpiperidine-4-carbaldehyde hydrochloride
• 别名: 1-Isopropylpiperidine-4-carbaldehyde hydrochloride

登记号

• MDL号: MFCD09864358
• PubChem SID: 162238545
• PubChem CID: 53398960

理论计算性质

• Acid pKa: 14.915305
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.400463
• LogD (pH = 7.4): -0.8957898
• Log P: 0.8780468
• 摩尔折射率: 46.612 cm^3
• 极化性: 18.177366 Å^3
• 极化表面积: 20.31 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): C9H18ClNO

详细说明

Sigma Aldrich - CBR01031

Analysis Note
may contain up to 0.5 eq water
Other Notes
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