4-[2-(2-hydroxy-4,5-dimethylphenyl)diazen-1-yl]benzoic acid

• ChemBase ID: 108700
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: Cc1c(C)cc(/N=N/c2ccc(cc2)C(=O)O)c(O)c1
• Canonical SMILES: Oc1cc(C)c(cc1/N=N/c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C15H14N2O3/c1-9-7-13(14(18)8-10(9)2)17-16-12-5-3-11(4-6-12)15(19)20/h3-8,18H,1-2H3,(H,19,20)
• InChIKey: IRPMNRQJHGUWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-hydroxy-4,5-dimethylphenyl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 4-[2-(2-hydroxy-4,5-dimethylphenyl)diazen-1-yl]benzoic acid
• Synonyms: 1,2-DIMETHYL-4-(P-CARBOXYPHENYLAZO)-5-HYDROXY BENZENE

Database IDs

• PubChem SID: 162106181
• PubChem CID: 5463177

CALCULATED PROPERTIES

• Acid pKa: 3.9533179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2056239
• LogD (pH = 7.4): 1.5747508
• Log P: 4.7599998
• Molar Refractivity: 79.6965 cm^3
• Polarizability: 28.032335 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208377

MP Biomedicals Rare Chemical collection