7-bromo-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 67567
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: [nH]1c(=O)cnc2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)cn2
• InChI: InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-4H,(H,11,12)
• InChIKey: PXVQWJPOMIRXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 7-bromo-1H-quinoxalin-2-one
• Synonyms: 7-Bromo-1H-quinoxalin-2-one; 7-BROMOQUINOXALIN-2(1H)-ONE

Database IDs

• CAS Number: 82031-32-1
• MDL Number: MFCD01465145
• PubChem SID: 162033302
• PubChem CID: 4913264

CALCULATED PROPERTIES

• Acid pKa: 11.579253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0303152
• LogD (pH = 7.4): 2.0302982
• Log P: 2.0303257
• Molar Refractivity: 52.0877 cm^3
• Polarizability: 18.092503 Å^3
• Polar Surface Area: 41.46 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%