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

• ChemBase ID: 53318
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1cnc2c(c1)c(=O)oc(=O)n2C
• Canonical SMILES: O=c1oc(=O)n(c2c1cccn2)C
• InChI: InChI=1S/C8H6N2O3/c1-10-6-5(3-2-4-9-6)7(11)13-8(10)12/h2-4H,1H3
• InChIKey: LZKPUOAYCKXVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-methylpyrido[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Methyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 53890-44-1
• MDL Number: MFCD12974577
• PubChem SID: 162058081
• PubChem CID: 12511627

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.71695447
• LogD (pH = 7.4): 0.7169593
• Log P: 0.71695936
• Molar Refractivity: 43.0988 cm^3
• Polarizability: 16.266869 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%