4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 60022
• Molecular Formular: C12H12BrN3
• Molecular Mass: 278.14778
• Monoisotopic Mass: 277.0214594
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H12BrN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)
• InChIKey: GMMSKJVTKVQVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-bromophenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(4-Bromophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 7271-11-6
• MDL Number: MFCD09749762; MFCD07384800
• PubChem SID: 162025763
• PubChem CID: 11652027

CALCULATED PROPERTIES

• Acid pKa: 13.559978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25058222
• LogD (pH = 7.4): 1.4970111
• Log P: 1.9558305
• Molar Refractivity: 66.7757 cm^3
• Polarizability: 25.712404 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false