4-methyl-3-(pyridin-4-yloxy)benzoic acid hydrochloride

• ChemBase编号: 275402
• 分子式: C13H12ClNO3
• 平均质量: 265.69228
• 单一同位素质量: 265.05057093
• SMILES: c1(cc(C(=O)O)ccc1C)Oc1ccncc1.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)Oc1ccncc1)C.Cl
• InChI: InChI=1S/C13H11NO3.ClH/c1-9-2-3-10(13(15)16)8-12(9)17-11-4-6-14-7-5-11;/h2-8H,1H3,(H,15,16);1H
• InChIKey: ZEQKOAOBARCFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(pyridin-4-yloxy)benzoic acid hydrochloride
• IUPAC传统名: 4-methyl-3-(pyridin-4-yloxy)benzoic acid hydrochloride
• 别名: 4-methyl-3-(pyridin-4-yloxy)benzoic acid hydrochloride

登记号

• MDL号: MFCD18917345
• PubChem SID: 164331312
• PubChem CID: 54593661

理论计算性质

• Acid pKa: 4.03544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1668353
• LogD (pH = 7.4): -0.12812525
• Log P: 1.2638888
• 摩尔折射率: 62.4393 cm^3
• 极化性: 23.849953 Å^3
• 极化表面积: 59.42 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: 293 - 295°C
• 疏水性(logP): 2.985

产品相关信息

• 纯度: 95%