6-bromo-2H,4H,8H-pyrido[3,2-d][1,3]oxazin-2-one

• ChemBase ID: 71196
• Molecular Formular: C7H5BrN2O2
• Molecular Mass: 229.0308
• Monoisotopic Mass: 227.95343941
• SMILES: O1C(=O)N=C2C(=NC(=CC2)Br)C1
• Canonical SMILES: O=C1OCC2=NC(=CCC2=N1)Br
• InChI: InChI=1S/C7H5BrN2O2/c8-6-2-1-4-5(9-6)3-12-7(11)10-4/h2H,1,3H2
• InChIKey: JASBHTDBEZJJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H,4H,8H-pyrido[3,2-d][1,3]oxazin-2-one
• IUPAC Traditional name: 6-bromo-4H,8H-pyrido[3,2-d][1,3]oxazin-2-one
• Synonyms: 6-Bromo-4,8-dihydro-2H-pyrido-[3,2-d][1,3]oxazin-2-one

Database IDs

• PubChem SID: 162103588
• PubChem CID: 71299880

CALCULATED PROPERTIES

• Acid pKa: 16.259096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.702039
• LogD (pH = 7.4): 1.7020693
• Log P: 1.7020698
• Molar Refractivity: 55.4196 cm^3
• Polarizability: 17.166138 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false