1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid

• ChemBase ID: 51701
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1ccc(n2)C(=O)O
• InChI: InChI=1S/C13H16N2O4/c1-13(2,3)12(18)15-6-7-19-10-9(15)5-4-8(14-10)11(16)17/h4-5H,6-7H2,1-3H3,(H,16,17)
• InChIKey: CCIBOAMARZYIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethylpropanoyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid
• IUPAC Traditional name: 1-(2,2-dimethylpropanoyl)-2H,3H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid
• Synonyms: 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid; 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carboxylic acid; 1-Pivaloyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]-oxazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16628275
• PubChem SID: 162056464
• PubChem CID: 49761658

CALCULATED PROPERTIES

• Acid pKa: 3.6419659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.082568094
• LogD (pH = 7.4): -1.372815
• Log P: 1.9655808
• Molar Refractivity: 67.2743 cm^3
• Polarizability: 25.884295 Å^3
• Polar Surface Area: 79.73 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): C13H16N2O4

DETAILS

Sigma Aldrich - ADE001286

Other Notes
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