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

• ChemBase ID: 40875
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: N1C(=O)C(Oc2c1nccc2)CCO
• Canonical SMILES: OCCC1Oc2cccnc2NC1=O
• InChI: InChI=1S/C9H10N2O3/c12-5-3-7-9(13)11-8-6(14-7)2-1-4-10-8/h1-2,4,7,12H,3,5H2,(H,10,11,13)
• InChIKey: XOPGOUFNCUZCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03618033
• PubChem SID: 162045638
• PubChem CID: 5168307

CALCULATED PROPERTIES

• Acid pKa: 11.027402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29562268
• LogD (pH = 7.4): -0.28699756
• Log P: -0.28678694
• Molar Refractivity: 49.8847 cm^3
• Polarizability: 18.636879 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149 °C; 148-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%