2-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 291370
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c12[nH]c(c3ccccc3)nc1CCNC2
• Canonical SMILES: c1ccc(cc1)c1nc2c([nH]1)CNCC2
• InChI: InChI=1S/C12H13N3/c1-2-4-9(5-3-1)12-14-10-6-7-13-8-11(10)15-12/h1-5,13H,6-8H2,(H,14,15)
• InChIKey: QTCSWUNYWAOZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-Phenyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 783300-26-5
• MDL Number: MFCD11042758
• PubChem SID: 180676901
• PubChem CID: 12037656

CALCULATED PROPERTIES

• Acid pKa: 13.041775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.463001
• LogD (pH = 7.4): 0.31324527
• Log P: 1.4276079
• Molar Refractivity: 69.9717 cm^3
• Polarizability: 23.680584 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%