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

• ChemBase ID: 242542
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c12OC(CNc1cccn2)C
• Canonical SMILES: CC1CNc2c(O1)nccc2
• InChI: InChI=1S/C8H10N2O/c1-6-5-10-7-3-2-4-9-8(7)11-6/h2-4,6,10H,5H2,1H3
• InChIKey: IKZOSGDTRVGYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22566066
• PubChem SID: 164298452
• PubChem CID: 71695360

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.908834
• LogD (pH = 7.4): 0.9101708
• Log P: 0.91018784
• Molar Refractivity: 43.3214 cm^3
• Polarizability: 16.047453 Å^3
• Polar Surface Area: 34.15 Å^2

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%