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

• ChemBase ID: 273940
• Molecular Formular: C8H6Br2N2O
• Molecular Mass: 305.95404
• Monoisotopic Mass: 303.88468682
• SMILES: n12c(c(nc1cccc2)C=O)Br.Br
• Canonical SMILES: O=Cc1nc2n(c1Br)cccc2.Br
• InChI: InChI=1S/C8H5BrN2O.BrH/c9-8-6(5-12)10-7-3-1-2-4-11(7)8;/h1-5H;1H
• InChIKey: JJGIYDFJHCEWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyridine-2-carbaldehyde hydrobromide
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyridine-2-carbaldehyde hydrobromide
• Synonyms: 3-bromoimidazo[1,2-a]pyridine-2-carbaldehyde hydrobromide

Database IDs

• MDL Number: MFCD18785580
• PubChem SID: 164329850
• PubChem CID: 54592980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6092677
• LogD (pH = 7.4): 1.6156213
• Log P: 1.615703
• Molar Refractivity: 49.54 cm^3
• Polarizability: 18.144646 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%