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

• ChemBase ID: 5822
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(/N=N/c2ccccc2C(=O)O)cc(c1O)OC
• InChI: InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
• InChIKey: OUUSCQGLQHBVJX-WUKNDPDISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969249; 99444667
• PubChem CID: 6288148

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3579946
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2892989
• LogD (pH = 7.4): -0.046083704
• Log P: 3.4178145
• Molar Refractivity: 82.5405 cm^3
• Polarizability: 29.603415 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -3.57
• Solubility (Water): 8.05e-02 g/l

DETAILS

DrugBank - DB08196

Drug information: experimental