2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid

• ChemBase ID: 5308
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1cc(c(c(c1)C)O)C
• Canonical SMILES: OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
• InChIKey: ZMDQWZFZPGJFPM-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid
• Synonyms: 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

Database IDs

• PubChem SID: 160968737; 99444138
• PubChem CID: 5326799

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3617158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6347778
• LogD (pH = 7.4): 1.3398402
• Log P: 4.7599998
• Molar Refractivity: 79.6965 cm^3
• Polarizability: 28.035284 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.87
• LOG S: -3.85
• Solubility (Water): 3.86e-02 g/l

DETAILS

DrugBank - DB07667

Drug information: experimental