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

• ChemBase ID: 71460
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c12c(nc[nH]2)CCNC1c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCc2c1[nH]cn2
• InChI: InChI=1S/C12H13N3/c1-2-4-9(5-3-1)11-12-10(6-7-13-11)14-8-15-12/h1-5,8,11,13H,6-7H2,(H,14,15)
• InChIKey: SHIJOLLBBCZWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-Phenyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 4875-39-2
• MDL Number: MFCD04971923
• PubChem SID: 162037048
• PubChem CID: 256467

CALCULATED PROPERTIES

• Acid pKa: 12.943983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1119516
• LogD (pH = 7.4): 0.6600214
• Log P: 1.1870779
• Molar Refractivity: 59.1529 cm^3
• Polarizability: 22.985346 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.16

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds