6-bromoquinoxalin-2-ol

• ChemBase ID: 67793
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: n1c(cnc2cc(ccc12)Br)O
• Canonical SMILES: Brc1ccc2c(c1)ncc(n2)O
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)
• InChIKey: BDBWPIXISLYKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoxalin-2-ol
• IUPAC Traditional name: 6-bromoquinoxalin-2-ol
• Synonyms: 6-Bromo-2-hydroxyquinoxaline

Database IDs

• CAS Number: 55687-34-8
• MDL Number: MFCD10566852
• PubChem SID: 162033528
• PubChem CID: 12686394

CALCULATED PROPERTIES

• Acid pKa: 11.551345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3587153
• LogD (pH = 7.4): 2.358693
• Log P: 2.3587232
• Molar Refractivity: 47.3676 cm^3
• Polarizability: 19.433739 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%