2-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid

• ChemBase编号: 5842
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1cc(c(cc1)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+
• InChIKey: RLAQYNIYEMUFPA-VHEBQXMUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid
• IUPAC传统名: 2-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid
• 别名: 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

登记号

• PubChem SID: 99444687; 160969269
• PubChem CID: 6323420

理论计算性质

JChem

• Acid pKa: 3.361518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1530242
• LogD (pH = 7.4): 1.8561393
• Log P: 5.2782135
• 摩尔折射率: 88.28 cm^3
• 极化性: 31.78324 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.12
• LOG S: -4.56
• 溶解度: 8.27e-03 g/l

详细说明

DrugBank - DB08216

Drug information: experimental