3-(bromomethyl)-6,7-dimethylquinoxalin-2-ol

• ChemBase ID: 53315
• Molecular Formular: C11H11BrN2O
• Molecular Mass: 267.12184
• Monoisotopic Mass: 266.00547498
• SMILES: c12c(nc(c(n1)CBr)O)cc(c(c2)C)C
• Canonical SMILES: BrCc1nc2cc(C)c(cc2nc1O)C
• InChI: InChI=1S/C11H11BrN2O/c1-6-3-8-9(4-7(6)2)14-11(15)10(5-12)13-8/h3-4H,5H2,1-2H3,(H,14,15)
• InChIKey: JCCFHYUITRDGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-6,7-dimethylquinoxalin-2-ol
• IUPAC Traditional name: 3-(bromomethyl)-6,7-dimethylquinoxalin-2-ol
• Synonyms: 3-(Bromomethyl)-6,7-dimethylquinoxalin-2-ol

Database IDs

• MDL Number: MFCD17011890
• PubChem SID: 162058078
• PubChem CID: 49758030

CALCULATED PROPERTIES

• Acid pKa: 11.276693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4709985
• LogD (pH = 7.4): 3.4709654
• Log P: 3.4710226
• Molar Refractivity: 62.1554 cm^3
• Polarizability: 24.659338 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%