2-bromo-3-methylquinoxaline

• ChemBase ID: 276400
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: n1c(c(nc2c1cccc2)C)Br
• Canonical SMILES: Cc1nc2ccccc2nc1Br
• InChI: InChI=1S/C9H7BrN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3
• InChIKey: YBJFSDXUCGYJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylquinoxaline
• IUPAC Traditional name: 2-bromo-3-methylquinoxaline
• Synonyms: 2-bromo-3-methylquinoxaline

Database IDs

• MDL Number: MFCD16744170
• PubChem SID: 164332310
• PubChem CID: 54594171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4046857
• LogD (pH = 7.4): 2.4047227
• Log P: 2.4047232
• Molar Refractivity: 50.5069 cm^3
• Polarizability: 20.578918 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%