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

• ChemBase ID: 53338
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1c(nc2c(c1)c(=O)oc(=O)n2C)C
• Canonical SMILES: Cc1ccc2c(n1)n(C)c(=O)oc2=O
• InChI: InChI=1S/C9H8N2O3/c1-5-3-4-6-7(10-5)11(2)9(13)14-8(6)12/h3-4H,1-2H3
• InChIKey: CLGNGRQWSNKXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66690-78-6
• MDL Number: MFCD17011909
• PubChem SID: 162058101
• PubChem CID: 13425116

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84829795
• LogD (pH = 7.4): 0.8483291
• Log P: 0.84832954
• Molar Refractivity: 47.6903 cm^3
• Polarizability: 18.01596 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%