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

• ChemBase ID: 242957
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: N1C(=O)C(Oc2c1cccn2)C
• Canonical SMILES: O=C1Nc2cccnc2OC1C
• InChI: InChI=1S/C8H8N2O2/c1-5-7(11)10-6-3-2-4-9-8(6)12-5/h2-5H,1H3,(H,10,11)
• InChIKey: SGXRJMPCRXELRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01648622
• PubChem SID: 164298867
• PubChem CID: 4166894

CALCULATED PROPERTIES

• Acid pKa: 10.795407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6999567
• LogD (pH = 7.4): 0.6999947
• Log P: 0.7001633
• Molar Refractivity: 43.4756 cm^3
• Polarizability: 16.140068 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%