1-[(4-methoxyphenyl)methyl]-2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile

• ChemBase ID: 50610
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)COc2c1ccc(n2)C#N
• InChI: InChI=1S/C16H13N3O3/c1-21-13-5-2-11(3-6-13)9-19-14-7-4-12(8-17)18-16(14)22-10-15(19)20/h2-7H,9-10H2,1H3
• InChIKey: QOJIKPNQZBUFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-2-oxo-3H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile
• Synonyms: 1-(4-Methoxybenzyl)-2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile; 1-(4-Methoxybenzyl)-2-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine-6-carbonitrile

Database IDs

• CAS Number: 1203499-67-5
• MDL Number: MFCD13176670
• PubChem SID: 162055373
• PubChem CID: 46737983

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8042134
• LogD (pH = 7.4): 1.8042135
• Log P: 1.8042135
• Molar Refractivity: 78.523 cm^3
• Polarizability: 30.07223 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H13N3O3

DETAILS

Sigma Aldrich - ADE001259

Other Notes
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