2-[2-(1H-imidazol-2-yl)diazen-1-yl]benzoic acid

• ChemBase ID: 798559
• Molecular Formular: C10H8N4O2
• Molecular Mass: 216.19612
• Monoisotopic Mass: 216.06472552
• SMILES: c1(C(=O)O)c(cccc1)N=Nc1[nH]ccn1
• Canonical SMILES: OC(=O)c1ccccc1N=Nc1ncc[nH]1
• InChI: InChI=1S/C10H8N4O2/c15-9(16)7-3-1-2-4-8(7)13-14-10-11-5-6-12-10/h1-6H,(H,11,12)(H,15,16)
• InChIKey: XRAAVRBABUXMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-2-yl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 2-[2-(1H-imidazol-2-yl)diazen-1-yl]benzoic acid
• Synonyms: 2-(2'-imidazolylazo)benzoic acid

Database IDs

• CAS Number: 222401-49-2

CALCULATED PROPERTIES

• Acid pKa: 3.4254963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39030203
• LogD (pH = 7.4): -0.82986194
• Log P: 2.1863897
• Molar Refractivity: 60.0613 cm^3
• Polarizability: 20.778505 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%