1-{6-bromo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase ID: 51689
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: c12c(N(CCO1)C(=O)C(C)(C)C)ccc(n2)Br
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1ccc(n2)Br
• InChI: InChI=1S/C12H15BrN2O2/c1-12(2,3)11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
• InChIKey: GSNJTWSMKVIJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-bromo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-{6-bromo-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• Synonyms: 1-(6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-Bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one

Database IDs

• CAS Number: 1228666-49-6
• MDL Number: MFCD15530318
• PubChem SID: 162056452
• PubChem CID: 46318222

CALCULATED PROPERTIES

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8964221
• LogD (pH = 7.4): 2.8964221
• Log P: 2.8964221
• Molar Refractivity: 68.8551 cm^3
• Polarizability: 26.390463 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H15BrN2O2

DETAILS

Sigma Aldrich - ADE001272

Other Notes
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