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

• ChemBase ID: 53337
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1c(nc2c(c1)c(=O)oc(=O)[nH]2)C
• Canonical SMILES: Cc1ccc2c(n1)[nH]c(=O)oc2=O
• InChI: InChI=1S/C8H6N2O3/c1-4-2-3-5-6(9-4)10-8(12)13-7(5)11/h2-3H,1H3,(H,9,10,12)
• InChIKey: JMJHWILLNILULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 7-methyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 7-Methyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 187543-70-0
• MDL Number: MFCD17011908
• PubChem SID: 162058100
• PubChem CID: 21221063

CALCULATED PROPERTIES

• Acid pKa: 9.844719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98335797
• LogD (pH = 7.4): 0.98277265
• Log P: 0.9842635
• Molar Refractivity: 44.5744 cm^3
• Polarizability: 16.196703 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%