6,8-dibromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 65700
• Molecular Formular: C7H4Br2N2O2
• Molecular Mass: 307.92686
• Monoisotopic Mass: 305.86395138
• SMILES: c1c(nc2c(c1Br)OCC(=O)N2)Br
• Canonical SMILES: O=C1COc2c(N1)nc(cc2Br)Br
• InChI: InChI=1S/C7H4Br2N2O2/c8-3-1-4(9)10-7-6(3)13-2-5(12)11-7/h1H,2H2,(H,10,11,12)
• InChIKey: JHZOISDXZFHKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 6,8-dibromo-2H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 6,8-Dibromo-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Database IDs

• MDL Number: MFCD20487059
• PubChem SID: 162031439
• PubChem CID: 71299173

CALCULATED PROPERTIES

• Acid pKa: 10.966346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8744247
• LogD (pH = 7.4): 1.8743143
• Log P: 1.8744264
• Molar Refractivity: 55.0695 cm^3
• Polarizability: 20.54069 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false