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

• ChemBase ID: 67248
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O1c2c(NC(=O)C1(C)C)nccc2
• Canonical SMILES: O=C1Nc2ncccc2OC1(C)C
• InChI: InChI=1S/C9H10N2O2/c1-9(2)8(12)11-7-6(13-9)4-3-5-10-7/h3-5H,1-2H3,(H,10,11,12)
• InChIKey: DMLNXUUGRSBBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 2,2-Dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Database IDs

• CAS Number: 20348-21-4
• MDL Number: MFCD10000810
• PubChem SID: 162032984
• PubChem CID: 88501

CALCULATED PROPERTIES

• Acid pKa: 10.990941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1243488
• LogD (pH = 7.4): 1.1327133
• Log P: 1.1329292
• Molar Refractivity: 48.1889 cm^3
• Polarizability: 17.970196 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%