1-ethylpiperidine-3-carbaldehyde hydrochloride

• ChemBase编号: 144177
• 分子式: C8H16ClNO
• 平均质量: 177.67174
• 单一同位素质量: 177.09204182
• SMILES: CCN1CCCC(C1)C=O.Cl
• Canonical SMILES: O=CC1CCCN(C1)CC.Cl
• InChI: InChI=1S/C8H15NO.ClH/c1-2-9-5-3-4-8(6-9)7-10;/h7-8H,2-6H2,1H3;1H
• InChIKey: IEMKRGCIYBECJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethylpiperidine-3-carbaldehyde hydrochloride
• IUPAC传统名: 1-ethylpiperidine-3-carbaldehyde hydrochloride
• 别名: 1-Ethylpiperidine-3-carbaldehyde hydrochloride

登记号

• MDL号: MFCD09864359
• PubChem SID: 162238394
• PubChem CID: 53398879

理论计算性质

• Acid pKa: 14.9009495
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.5949545
• LogD (pH = 7.4): -1.0124567
• Log P: 0.61737925
• 摩尔折射率: 42.0392 cm^3
• 极化性: 16.334124 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): C8H16ClNO

详细说明

Sigma Aldrich - CBR00859

Other Notes
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