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

• ChemBase ID: 67156
• Molecular Formular: C7H4BrN3O
• Molecular Mass: 226.03016
• Monoisotopic Mass: 224.95377376
• SMILES: c12cnc(cn1c(cn2)C=O)Br
• Canonical SMILES: O=Cc1cnc2n1cc(Br)nc2
• InChI: InChI=1S/C7H4BrN3O/c8-6-3-11-5(4-12)1-10-7(11)2-9-6/h1-4H
• InChIKey: ACHQWGTUYSXVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1208084-47-2
• MDL Number: MFCD11040201
• PubChem SID: 162032892
• PubChem CID: 45789830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14854771
• LogD (pH = 7.4): 0.14865376
• Log P: 0.1486551
• Molar Refractivity: 48.706 cm^3
• Polarizability: 17.36821 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%