4-(3-nitrophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrochloride

• ChemBase ID: 183684
• Molecular Formular: C13H14Cl2N4O4
• Molecular Mass: 361.18066
• Monoisotopic Mass: 360.03921031
• SMILES: c12C(NC(Cc1[nH]cn2)C(=O)O)c1cc([N+](=O)[O-])ccc1.Cl.Cl
• Canonical SMILES: OC(=O)C1NC(c2cccc(c2)[N+](=O)[O-])c2c(C1)[nH]cn2.Cl.Cl
• InChI: InChI=1S/C13H12N4O4.2ClH/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);2*1H
• InChIKey: GELUMBUASBFBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrochloride
• IUPAC Traditional name: 4-(3-nitrophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid dihydrochloride

Database IDs

• PubChem SID: 164239594
• PubChem CID: 52993323

CALCULATED PROPERTIES

• Acid pKa: 0.70971465
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5133586
• LogD (pH = 7.4): -1.8338449
• Log P: -1.4783998
• Molar Refractivity: 72.5486 cm^3
• Polarizability: 27.367682 Å^3
• Polar Surface Area: 123.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds