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

• ChemBase ID: 50603
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1cnc2c(c1)NC(=O)CO2
• Canonical SMILES: C1Oc2ncccc2NC1=O
• InChI: InChI=1S/C7H6N2O2/c10-6-4-11-7-5(9-6)2-1-3-8-7/h1-3H,4H2,(H,9,10)
• InChIKey: ORNSLMJWQDGQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136742-83-1
• MDL Number: MFCD01549954
• PubChem SID: 162055366
• PubChem CID: 15925988

CALCULATED PROPERTIES

• Acid pKa: 10.863737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13117597
• LogD (pH = 7.4): 0.13125442
• Log P: 0.13139905
• Molar Refractivity: 38.9817 cm^3
• Polarizability: 14.312873 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°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 - ADE001249

Other Notes
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