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

• ChemBase ID: 45207
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c12NCCOc2cccn1
• Canonical SMILES: C1COc2c(N1)nccc2
• InChI: InChI=1S/C7H8N2O/c1-2-6-7(8-3-1)9-4-5-10-6/h1-3H,4-5H2,(H,8,9)
• InChIKey: QQVXDMFULJVZLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20348-23-6
• MDL Number: MFCD09025907
• PubChem SID: 162049970
• PubChem CID: 13196538

CALCULATED PROPERTIES

• Acid pKa: 17.975842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31376037
• LogD (pH = 7.4): 0.45896727
• Log P: 0.49361283
• Molar Refractivity: 38.9026 cm^3
• Polarizability: 14.206967 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C
• Hydrophobicity(logP): 1.481

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%