{4-[2-(4-aminophenyl)diazen-1-yl]phenyl}arsonic acid

• ChemBase ID: 110162
• Molecular Formular: C12H12AsN3O3
• Molecular Mass: 321.16358
• Monoisotopic Mass: 321.00946226
• SMILES: Nc1ccc(cc1)/N=N/c1ccc(cc1)[As](=O)(O)O
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1ccc(cc1)[As](=O)(O)O
• InChI: InChI=1S/C12H12AsN3O3/c14-10-3-7-12(8-4-10)16-15-11-5-1-9(2-6-11)13(17,18)19/h1-8H,14H2,(H2,17,18,19)
• InChIKey: DOEADYYICZVJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(4-aminophenyl)diazen-1-yl]phenyl}arsonic acid
• IUPAC Traditional name: 4-[2-(4-aminophenyl)diazen-1-yl]phenylarsonic acid
• Synonyms: p-(p'-AMINOPHENYLAZO)ARSANILIC ACID

Database IDs

• CAS Number: 6966-64-9
• PubChem SID: 162095855
• PubChem CID: 81422

CALCULATED PROPERTIES

• Acid pKa: 3.5273747
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5689091
• LogD (pH = 7.4): 0.17068912
• Log P: 2.0275326
• Molar Refractivity: 71.0658 cm^3
• Polarizability: 28.138176 Å^3
• Polar Surface Area: 108.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213961

MP Biomedicals Rare Chemical collection