6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid

• ChemBase编号: 278761
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c1(C(=O)O)cnc(Oc2c(cc(C(C)(C)C)cc2)C)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccc(cc1C)C(C)(C)C
• InChI: InChI=1S/C17H19NO3/c1-11-9-13(17(2,3)4)6-7-14(11)21-15-8-5-12(10-18-15)16(19)20/h5-10H,1-4H3,(H,19,20)
• InChIKey: XSWTUTFLIBBLAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid
• 别名: 6-(4-tert-butyl-2-methylphenoxy)pyridine-3-carboxylic acid

登记号

• MDL号: MFCD13666599
• PubChem SID: 164334671
• PubChem CID: 43351897

理论计算性质

• Acid pKa: 3.759214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8243206
• LogD (pH = 7.4): 1.2855345
• Log P: 4.5663786
• 摩尔折射率: 81.4187 cm^3
• 极化性: 31.136059 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.222

产品相关信息

• 纯度: 95%