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

• ChemBase ID: 43487
• Molecular Formular: C7H5BrN2O2
• Molecular Mass: 229.0308
• Monoisotopic Mass: 227.95343941
• SMILES: N1c2c(COC1=O)cc(cn2)Br
• Canonical SMILES: O=C1OCc2c(N1)ncc(c2)Br
• InChI: InChI=1S/C7H5BrN2O2/c8-5-1-4-3-12-7(11)10-6(4)9-2-5/h1-2H,3H2,(H,9,10,11)
• InChIKey: UQKSYBHWHOLZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025916
• PubChem SID: 162048250
• PubChem CID: 15925990

CALCULATED PROPERTIES

• Acid pKa: 12.769739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7269615
• LogD (pH = 7.4): 1.7270099
• Log P: 1.7270124
• Molar Refractivity: 46.8786 cm^3
• Polarizability: 17.335573 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239 °C; 237-239°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%