3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carbaldehyde

• ChemBase ID: 113436
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: n1c(n2c(c1C=O)cccc2)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1nc(n2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H9ClN2O/c15-11-6-4-10(5-7-11)14-16-12(9-18)13-3-1-2-8-17(13)14/h1-9H
• InChIKey: WMDCWTLEGLJZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carbaldehyde
• IUPAC Traditional name: 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carbaldehyde
• Synonyms: 3-(4-Chlorophenyl)imidazo[1,5-a]pyridine-1-carbaldehyde

Database IDs

• CAS Number: 446269-62-1
• MDL Number: MFCD02656041
• PubChem SID: 162097906
• PubChem CID: 2791582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1873236
• LogD (pH = 7.4): 3.4231637
• Log P: 3.4272661
• Molar Refractivity: 82.4419 cm^3
• Polarizability: 27.991442 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.153

Product Information

• Purity: 95+%