1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-one hydrochloride

• ChemBase编号: 143914
• 分子式: C12H16ClNO
• 平均质量: 225.71454
• 单一同位素质量: 225.09204182
• SMILES: CC(=O)c1cccc(c1)N1CCCC1.Cl
• Canonical SMILES: CC(=O)c1cccc(c1)N1CCCC1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-10(14)11-5-4-6-12(9-11)13-7-2-3-8-13;/h4-6,9H,2-3,7-8H2,1H3;1H
• InChIKey: HUBSZODZYHWXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyrrolidin-1-yl)phenyl]ethan-1-one hydrochloride
• IUPAC传统名: 1-[3-(pyrrolidin-1-yl)phenyl]ethanone hydrochloride
• 别名: 1-(3-Pyrrolidin-1-ylphenyl)ethanone hydrochloride

登记号

• MDL号: MFCD13186217
• PubChem SID: 162238131
• PubChem CID: 50944154

理论计算性质

• Acid pKa: 16.130568
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0303533
• LogD (pH = 7.4): 2.0445507
• Log P: 2.0447347
• 摩尔折射率: 58.4304 cm^3
• 极化性: 21.84372 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): C12H16ClNO

详细说明

Sigma Aldrich - CBR00848

Other Notes
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