3-methoxy-2,3-dihydropyridin-2-one

• ChemBase ID: 302042
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: COC1C=CC=NC1=O
• Canonical SMILES: COC1C=CC=NC1=O
• InChI: InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-5H,1H3
• InChIKey: JFBATLMFYNXHGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2,3-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-3H-pyridin-2-one
• Synonyms: 2-Hydroxy-3-methoxypyridine; 3-Methoxy-2(1H)-pyridone; 3-甲氧基-2(1H)-吡啶酮

Database IDs

• CAS Number: 20928-63-6
• EC Number: 244-116-1
• MDL Number: MFCD00006015
• Beilstein Number: 1447118

CALCULATED PROPERTIES

• Acid pKa: 10.776434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41422936
• LogD (pH = 7.4): -0.4144092
• Log P: -0.4142268
• Molar Refractivity: 33.1746 cm^3
• Polarizability: 12.33447 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-118°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%