3-methylimidazo[1,5-a]pyridine-1-carbaldehyde

• ChemBase ID: 255946
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n12c(c(nc1C)C=O)cccc2
• Canonical SMILES: O=Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C9H8N2O/c1-7-10-8(6-12)9-4-2-3-5-11(7)9/h2-6H,1H3
• InChIKey: VBGXAPXLVGMZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylimidazo[1,5-a]pyridine-1-carbaldehyde
• IUPAC Traditional name: 3-methylimidazo[1,5-a]pyridine-1-carbaldehyde
• Synonyms: 3-methylimidazo[1,5-a]pyridine-1-carbaldehyde

Database IDs

• CAS Number: 610276-97-6
• MDL Number: MFCD05865920
• PubChem SID: 164311856
• PubChem CID: 1383643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.034035914
• LogD (pH = 7.4): 0.8676067
• Log P: 0.9215158
• Molar Refractivity: 46.9762 cm^3
• Polarizability: 17.623903 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%