2-(1H-imidazol-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 284425
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c1(nc2n(c1C=O)cccc2)n1cncc1
• Canonical SMILES: O=Cc1n2ccccc2nc1n1ccnc1
• InChI: InChI=1S/C11H8N4O/c16-7-9-11(14-6-4-12-8-14)13-10-3-1-2-5-15(9)10/h1-8H
• InChIKey: PSMHXKLEAGECNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(imidazol-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 2-(1H-imidazol-1-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD12181569
• PubChem SID: 180669956
• PubChem CID: 43477904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18884732
• LogD (pH = 7.4): 0.36600468
• Log P: 0.3929
• Molar Refractivity: 70.6598 cm^3
• Polarizability: 21.623005 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.251

Product Information

• Purity: 95%