3-bromo-7-methoxyimidazo[1,2-a]pyridine-8-carbonitrile

• ChemBase ID: 290828
• Molecular Formular: C9H6BrN3O
• Molecular Mass: 252.06744
• Monoisotopic Mass: 250.96942383
• SMILES: N#Cc1c(OC)ccn2c1ncc2Br
• Canonical SMILES: COc1ccn2c(c1C#N)ncc2Br
• InChI: InChI=1S/C9H6BrN3O/c1-14-7-2-3-13-8(10)5-12-9(13)6(7)4-11/h2-3,5H,1H3
• InChIKey: FWOYBZCRIUHVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-methoxyimidazo[1,2-a]pyridine-8-carbonitrile
• IUPAC Traditional name: 3-bromo-7-methoxyimidazo[1,2-a]pyridine-8-carbonitrile
• Synonyms: 3-Bromo-7-methoxyimidazo[1,2-a]pyridine-8-carbonitrile

Database IDs

• CAS Number: 1072944-45-6
• PubChem SID: 180676359
• PubChem CID: 46739112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9238671
• LogD (pH = 7.4): 0.9270418
• Log P: 0.9270825
• Molar Refractivity: 55.526 cm^3
• Polarizability: 20.610933 Å^3
• Polar Surface Area: 50.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%