1-phenyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione

• ChemBase ID: 53320
• Molecular Formular: C13H8N2O3
• Molecular Mass: 240.21422
• Monoisotopic Mass: 240.05349213
• SMILES: c1cnc2c(c1)c(=O)oc(=O)n2c1ccccc1
• Canonical SMILES: O=c1oc(=O)c2c(n1c1ccccc1)nccc2
• InChI: InChI=1S/C13H8N2O3/c16-12-10-7-4-8-14-11(10)15(13(17)18-12)9-5-2-1-3-6-9/h1-8H
• InChIKey: DYAATSZZCAOJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-phenylpyrido[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Phenyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 138305-19-8
• MDL Number: MFCD17011892
• PubChem SID: 162058083
• PubChem CID: 15665359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3749166
• LogD (pH = 7.4): 2.3749177
• Log P: 2.3749177
• Molar Refractivity: 62.8764 cm^3
• Polarizability: 23.922827 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%