2-chloroimidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 114873
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: c1(n2c(nc1Cl)cccc2)C=O
• Canonical SMILES: O=Cc1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C8H5ClN2O/c9-8-6(5-12)11-4-2-1-3-7(11)10-8/h1-5H
• InChIKey: FVRORAWYCXIWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroimidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloroimidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 2-Chloroimidazo[1,2-a]pyridine-3-carbaldehyde; 2-Chloro-imidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• CAS Number: 131773-23-4
• MDL Number: MFCD02708012
• PubChem SID: 162099699
• PubChem CID: 2064134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2155533
• LogD (pH = 7.4): 1.2162657
• Log P: 1.2162747
• Molar Refractivity: 48.264 cm^3
• Polarizability: 17.185238 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 1.637
• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%; 95+%