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

• ChemBase ID: 109981
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-carboxy-6-methylphenyl)diazen-1-yl]-3-methylbenzoic acid
• IUPAC Traditional name: 2-[2-(2-carboxy-6-methylphenyl)diazen-1-yl]-3-methylbenzoic acid
• Synonyms: 2,2'-DICARBOXY-6,6'-DIMETHYLAZOBENZENE

Database IDs

• PubChem SID: 162106325
• PubChem CID: 25021513

CALCULATED PROPERTIES

• Acid pKa: 3.0635512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.47854513
• LogD (pH = 7.4): -2.1019564
• Log P: 4.721148
• Molar Refractivity: 84.9718 cm^3
• Polarizability: 29.792025 Å^3
• Polar Surface Area: 99.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213274

MP Biomedicals Rare Chemical collection