6-bromoimidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 67038
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c12ccc(cn1c(cn2)C=O)Br
• Canonical SMILES: O=Cc1cnc2n1cc(Br)cc2
• InChI: InChI=1S/C8H5BrN2O/c9-6-1-2-8-10-3-7(5-12)11(8)4-6/h1-5H
• InChIKey: LBCRSOFJVLOCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoimidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromoimidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 6-bromoimidazo[1,2-a]pyridine-3-carbaldehyde; 6-Bromoimidazo[1,2-a]pyridine-3-carboxaldehyde

Database IDs

• CAS Number: 30384-96-4
• MDL Number: MFCD09864909
• PubChem SID: 162032774
• PubChem CID: 21345676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0570467
• LogD (pH = 7.4): 1.1592956
• Log P: 1.1608055
• Molar Refractivity: 50.0207 cm^3
• Polarizability: 18.098381 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.158

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%