6-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase ID: 247211
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c12nc(ccc1NC(=O)CO2)C
• Canonical SMILES: O=C1COc2c(N1)ccc(n2)C
• InChI: InChI=1S/C8H8N2O2/c1-5-2-3-6-8(9-5)12-4-7(11)10-6/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: OBKUXCCMPCVLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC Traditional name: 6-methyl-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• Synonyms: 6-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

Database IDs

• PubChem SID: 164303121
• PubChem CID: 66936595

CALCULATED PROPERTIES

• Acid pKa: 11.025852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2616835
• LogD (pH = 7.4): 0.26265785
• Log P: 0.26276922
• Molar Refractivity: 43.5732 cm^3
• Polarizability: 16.06721 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.065

Product Information

• Purity: 95%