6-(1H-imidazol-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 236191
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: n1(c2ncc(C=O)cc2)cncc1
• Canonical SMILES: O=Cc1ccc(nc1)n1cncc1
• InChI: InChI=1S/C9H7N3O/c13-6-8-1-2-9(11-5-8)12-4-3-10-7-12/h1-7H
• InChIKey: GMCHSEPOEYRTQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridine-3-carbaldehyde
• Synonyms: 6-(1H-imidazol-1-yl)pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD22196534
• PubChem SID: 164292101
• PubChem CID: 14031650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.264385
• LogD (pH = 7.4): 0.29537794
• Log P: 0.3231
• Molar Refractivity: 58.747 cm^3
• Polarizability: 17.750214 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%