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

• ChemBase ID: 235426
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c12NCCOc1ccnc2
• Canonical SMILES: C1COc2c(N1)cncc2
• InChI: InChI=1S/C7H8N2O/c1-2-8-5-6-7(1)10-4-3-9-6/h1-2,5,9H,3-4H2
• InChIKey: HKSOYMJNDHHYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08062756
• PubChem SID: 164291336
• PubChem CID: 21885950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8322828
• LogD (pH = 7.4): -0.14635049
• Log P: -0.100844696
• Molar Refractivity: 38.5891 cm^3
• Polarizability: 14.204147 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.481

Product Information

• Purity: 95%