6-bromo-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 243545
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: N1c2c(NCC1=O)cc(cc2)Br
• Canonical SMILES: O=C1CNc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-3,10H,4H2,(H,11,12)
• InChIKey: AFHCUZXZHPMRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 6-bromo-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD11036295
• PubChem SID: 164299455
• PubChem CID: 66911307

CALCULATED PROPERTIES

• Acid pKa: 13.186505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1537837
• LogD (pH = 7.4): 1.1538149
• Log P: 1.153816
• Molar Refractivity: 52.1785 cm^3
• Polarizability: 18.519297 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%