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

• ChemBase ID: 42721
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: N1c2c(OCC1=O)cccn2
• Canonical SMILES: O=C1COc2c(N1)nccc2
• InChI: InChI=1S/C7H6N2O2/c10-6-4-11-5-2-1-3-8-7(5)9-6/h1-3H,4H2,(H,8,9,10)
• InChIKey: ANHQLUBMNSSPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 2H,4H-pyrido[3,2-b][1,4]oxazin-3-one; 2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 2H-Pyrido[3,2-b][1,4]oxazin-3(4H)-one; 2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one; 2H-Pyrido[3,2-b][1,4]oxazin-3(4H)-one 95%; 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one; 2H-吡啶并[3,2-b]-1,4-杂氧嗪-3(4H)-酮; 2H-吡啶并[3,2-b]-1,4-噁嗪-3(4H)-酮

Database IDs

• CAS Number: 20348-09-8
• EC Number: 243-751-1
• MDL Number: MFCD00006697
• Beilstein Number: 1074010
• PubChem SID: 162047484; 24848708
• PubChem CID: 88499

CALCULATED PROPERTIES

• Acid pKa: 11.074164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.122235
• LogD (pH = 7.4): 0.13119413
• Log P: 0.13139905
• Molar Refractivity: 38.9817 cm^3
• Polarizability: 14.312515 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C; 204 - 207 °C; 204-206 °C(lit.); 204-207°C; 204-208°C
• Hydrophobicity(logP): 0.276

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: > 95%; >95%; 95%; 98%
• Empirical Formula (Hill Notation): C7H6N2O2

DETAILS

Sigma Aldrich - 145246

Packaging
5 g in glass bottle