1-{6-[(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase ID: 51699
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)/C=N/O
• Canonical SMILES: O/N=C/c1ccc2c(n1)OCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C13H17N3O3/c1-13(2,3)12(17)16-6-7-19-11-10(16)5-4-9(15-11)8-14-18/h4-5,8,18H,6-7H2,1-3H3/b14-8+
• InChIKey: GLFTZDBNOQWMBQ-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one; 1-{6-[(1E)-(hydroxyimino)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-{6-[(hydroxyimino)methyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one; 1-{6-[(1E)-(hydroxyimino)methyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• Synonyms: (E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime; (E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbaldehyde oxime; (E)-1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carbaldehyde oxime

Database IDs

• MDL Number: MFCD16628273
• PubChem SID: 162056462
• PubChem CID: 49761656

CALCULATED PROPERTIES

• Acid pKa: 8.433413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.318143
• LogD (pH = 7.4): 2.2803707
• Log P: 2.318673
• Molar Refractivity: 70.4106 cm^3
• Polarizability: 26.76256 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H17N3O3

DETAILS

Sigma Aldrich - ADE001284

Other Notes
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