2-[2-(2-carboxy-6-methylphenyl)diazen-1-yl]-3-methylbenzoic acid

• ChemBase编号: 109981
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: Cc1c(/N=N/c2c(C)cccc2C(=O)O)c(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1/N=N/c1c(C)cccc1C(=O)O)C
• InChI: InChI=1S/C16H14N2O4/c1-9-5-3-7-11(15(19)20)13(9)17-18-14-10(2)6-4-8-12(14)16(21)22/h3-8H,1-2H3,(H,19,20)(H,21,22)
• InChIKey: JVXRFAGAOIHEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-carboxy-6-methylphenyl)diazen-1-yl]-3-methylbenzoic acid
• IUPAC传统名: 2-[2-(2-carboxy-6-methylphenyl)diazen-1-yl]-3-methylbenzoic acid
• 别名: 2,2'-DICARBOXY-6,6'-DIMETHYLAZOBENZENE

登记号

• PubChem SID: 162106325
• PubChem CID: 25021513

理论计算性质

• Acid pKa: 3.0635512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47854513
• LogD (pH = 7.4): -2.1019564
• Log P: 4.721148
• 摩尔折射率: 84.9718 cm^3
• 极化性: 29.792025 Å^3
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05213274

MP Biomedicals Rare Chemical collection