1-(5-methylpyridin-2-yl)ethan-1-one hydrochloride

• ChemBase编号: 136387
• 分子式: C8H10ClNO
• 平均质量: 171.6241
• 单一同位素质量: 171.04509163
• SMILES: Cc1ccc(nc1)C(=O)C.Cl
• Canonical SMILES: Cc1ccc(nc1)C(=O)C.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-6-3-4-8(7(2)10)9-5-6;/h3-5H,1-2H3;1H
• InChIKey: GBXUOWJYJXVCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyridin-2-yl)ethan-1-one hydrochloride
• IUPAC传统名: 1-(5-methylpyridin-2-yl)ethanone hydrochloride
• 别名: 1-(5-Methyl-2-pyridinyl)ethanone hydrochloride

登记号

• MDL号: MFCD18071234
• PubChem SID: 162230657
• PubChem CID: 53398903

理论计算性质

• Acid pKa: 15.161575
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2104719
• LogD (pH = 7.4): 1.2124671
• Log P: 1.2124926
• 摩尔折射率: 38.9731 cm^3
• 极化性: 14.932738 Å^3
• 极化表面积: 29.96 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): C8H10ClNO

详细说明

Sigma Aldrich - CBR00916

Other Notes
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