2H,3H,4H-pyrido[4,3-b][1,4]oxazin-3-one

• ChemBase ID: 45008
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1ncc2c(c1)OCC(=O)N2
• Canonical SMILES: C1Oc2ccncc2NC1=O
• InChI: InChI=1S/C7H6N2O2/c10-7-4-11-6-1-2-8-3-5(6)9-7/h1-3H,4H2,(H,9,10)
• InChIKey: GMGNQLIBKSJBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrido[4,3-b][1,4]oxazin-3-one
• IUPAC Traditional name: 2H,4H-pyrido[4,3-b][1,4]oxazin-3-one
• Synonyms: 2H-Pyrido[4,3-b][1,4]oxazin-3(4H)-one; 2H-Pyrido[4,3-b][1,4]oxazin-3(4H)-one; 2H,3H,4H-pyrido[4,3-b][1,4]oxazin-3-one

Database IDs

• CAS Number: 102226-40-4
• MDL Number: MFCD08062755
• PubChem SID: 162049771
• PubChem CID: 14479900

CALCULATED PROPERTIES

• Acid pKa: 10.871591
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84432334
• LogD (pH = 7.4): -0.47227356
• Log P: -0.4630585
• Molar Refractivity: 38.6682 cm^3
• Polarizability: 14.3070345 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.566

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H6N2O2

DETAILS

Sigma Aldrich - ADE001248

Other Notes
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