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

• ChemBase ID: 50665
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1cnc2c(c1)NCCO2
• Canonical SMILES: C1COc2c(N1)cccn2
• InChI: InChI=1S/C7H8N2O/c1-2-6-7(9-3-1)10-5-4-8-6/h1-3,8H,4-5H2
• InChIKey: LTWFBZQFHPDLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1112193-37-9
• MDL Number: MFCD08692103
• PubChem SID: 162055428
• PubChem CID: 15127902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49208984
• LogD (pH = 7.4): 0.49359363
• Log P: 0.49361283
• Molar Refractivity: 38.9026 cm^3
• Polarizability: 14.2099905 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.481

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

Sigma Aldrich - ADE001247

Other Notes
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