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

• ChemBase ID: 50614
• Molecular Formular: C7H5BrN2O2
• Molecular Mass: 229.0308
• Monoisotopic Mass: 227.95343941
• SMILES: c1(cnc2c(c1)NC(=O)CO2)Br
• Canonical SMILES: Brc1cc2NC(=O)COc2nc1
• InChI: InChI=1S/C7H5BrN2O2/c8-4-1-5-7(9-2-4)12-3-6(11)10-5/h1-2H,3H2,(H,10,11)
• InChIKey: UTPFXZJAASMEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105544-36-3
• MDL Number: MFCD01648627
• PubChem SID: 162055377
• PubChem CID: 4590141

CALCULATED PROPERTIES

• Acid pKa: 10.770426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9001458
• LogD (pH = 7.4): 0.8999758
• Log P: 0.90015167
• Molar Refractivity: 46.6045 cm^3
• Polarizability: 17.330053 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

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H5BrN2O2

DETAILS

Sigma Aldrich - ADE001263

Other Notes
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