7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 288580
• Molecular Formular: C7H5BrN2O2
• Molecular Mass: 229.0308
• Monoisotopic Mass: 227.95343941
• SMILES: O=C1Nc2ncc(Br)cc2OC1
• Canonical SMILES: O=C1COc2c(N1)ncc(c2)Br
• InChI: InChI=1S/C7H5BrN2O2/c8-4-1-5-7(9-2-4)10-6(11)3-12-5/h1-2H,3H2,(H,9,10,11)
• InChIKey: ATRMUPKQFDRURR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 7-bromo-2H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 7-Bromo-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 122450-96-8
• MDL Number: MFCD09834134
• PubChem SID: 180674111
• PubChem CID: 15925983

CALCULATED PROPERTIES

• Acid pKa: 11.061921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89998436
• LogD (pH = 7.4): 0.9000597
• Log P: 0.90015167
• Molar Refractivity: 46.6045 cm^3
• Polarizability: 17.32977 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%