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

• ChemBase ID: 53344
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1c(nc2c(c1)c(=O)oc(=O)n2CCC(C)C)C
• Canonical SMILES: CC(CCn1c(=O)oc(=O)c2c1nc(C)cc2)C
• InChI: InChI=1S/C13H16N2O3/c1-8(2)6-7-15-11-10(5-4-9(3)14-11)12(16)18-13(15)17/h4-5,8H,6-7H2,1-3H3
• InChIKey: BOEVBTAVBFXHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17011915
• PubChem SID: 162058107
• PubChem CID: 49758045

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4592183
• LogD (pH = 7.4): 2.4592474
• Log P: 2.4592476
• Molar Refractivity: 66.1125 cm^3
• Polarizability: 25.327873 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%