4-[1-(4-carboxyphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzoic acid

• ChemBase ID: 112314
• Molecular Formular: C14H10N2O5
• Molecular Mass: 286.2396
• Monoisotopic Mass: 286.05897143
• SMILES: OC(=O)c1ccc(cc1)/N=[N+](\[O-])/c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)/N=[N+](/c1ccc(cc1)C(=O)O)\[O-]
• InChI: InChI=1S/C14H10N2O5/c17-13(18)9-1-5-11(6-2-9)15-16(21)12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)
• InChIKey: ZYVHVGJGLOEEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-carboxyphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(4-carboxyphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzoic acid
• Synonyms: p-AZOXY BENZOIC ACID

Database IDs

• CAS Number: 582-69-4
• PubChem SID: 162096921
• PubChem CID: 68494

CALCULATED PROPERTIES

• Acid pKa: 3.544284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0829805
• LogD (pH = 7.4): -4.2500396
• Log P: 2.2253084
• Molar Refractivity: 75.6365 cm^3
• Polarizability: 26.802046 Å^3
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223471

MP Biomedicals Rare Chemical collection