4-(3-nitrophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 115216
• Molecular Formular: C13H12N4O4
• Molecular Mass: 288.25878
• Monoisotopic Mass: 288.08585488
• SMILES: c12c(nc[nH]2)CC(NC1c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2C(N1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N4O4/c18-13(19)10-5-9-12(15-6-14-9)11(16-10)7-2-1-3-8(4-7)17(20)21/h1-4,6,10-11,16H,5H2,(H,14,15)(H,18,19)
• InChIKey: FZZIZIKYNJDVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 4-(3-nitrophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 4-(3-Nitrophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD01548228
• PubChem SID: 162101293
• PubChem CID: 3094230

CALCULATED PROPERTIES

• Acid pKa: 0.69785184
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6975697
• LogD (pH = 7.4): -1.6886332
• Log P: -1.5332783
• Molar Refractivity: 72.3075 cm^3
• Polarizability: 27.367666 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.758

Product Information

• Purity: 95+%