1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethan-1-one hydrobromide

• ChemBase编号: 280678
• 分子式: C13H12BrNO2
• 平均质量: 294.14388
• 单一同位素质量: 293.00514063
• SMILES: C(=O)(c1ccc(cc1)O)Cc1ccncc1.Br
• Canonical SMILES: Oc1ccc(cc1)C(=O)Cc1ccncc1.Br
• InChI: InChI=1S/C13H11NO2.BrH/c15-12-3-1-11(2-4-12)13(16)9-10-5-7-14-8-6-10;/h1-8,15H,9H2;1H
• InChIKey: IDVVAZBHTUJBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethan-1-one hydrobromide
• IUPAC传统名: 1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethanone hydrobromide
• 别名: 1-(4-hydroxyphenyl)-2-(pyridin-4-yl)ethan-1-one hydrobromide

登记号

• MDL号: MFCD20441588
• PubChem SID: 180666209
• PubChem CID: 54595360

理论计算性质

• Acid pKa: 7.763688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7279669
• LogD (pH = 7.4): 1.6870953
• Log P: 1.8439955
• 摩尔折射率: 61.0067 cm^3
• 极化性: 23.357143 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 223 - 225°C
• 疏水性(logP): 1.726

产品相关信息

• 纯度: 95%