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

• ChemBase ID: 244489
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c12ncc(cc1NCCO2)C
• Canonical SMILES: Cc1cc2NCCOc2nc1
• InChI: InChI=1S/C8H10N2O/c1-6-4-7-8(10-5-6)11-3-2-9-7/h4-5,9H,2-3H2,1H3
• InChIKey: MTHJBTOQSOLQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine
• IUPAC Traditional name: 7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine
• Synonyms: 7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine

Database IDs

• MDL Number: MFCD18260627
• PubChem SID: 164300399
• PubChem CID: 23557630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0028652
• LogD (pH = 7.4): 1.0069815
• Log P: 1.0070342
• Molar Refractivity: 43.9438 cm^3
• Polarizability: 15.971633 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%