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

• ChemBase ID: 53317
• Molecular Formular: C7H4N2O3
• Molecular Mass: 164.11826
• Monoisotopic Mass: 164.022192
• SMILES: c1cnc2c(c1)c(=O)oc(=O)[nH]2
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)nccc2
• InChI: InChI=1S/C7H4N2O3/c10-6-4-2-1-3-8-5(4)9-7(11)12-6/h1-3H,(H,8,9,11)
• InChIKey: LZWZQYVPLLPAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione; 1H-Pyrido[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 21038-63-1
• MDL Number: MFCD09863994
• PubChem SID: 162058080
• PubChem CID: 10986582

CALCULATED PROPERTIES

• Acid pKa: 9.843223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85273737
• LogD (pH = 7.4): 0.8514071
• Log P: 0.8528933
• Molar Refractivity: 39.9829 cm^3
• Polarizability: 14.45184 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%