3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 78528
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: [nH]1cccc(c1=O)OC
• Canonical SMILES: COc1ccc[nH]c1=O
• InChI: InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
• InChIKey: LKIMDXQLHFCXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-methoxy-1H-pyridin-2-one
• Synonyms: 3-Methoxy-2-oxopyridine; 3-Methoxypyridin-2-one; 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
• PubChem SID: 24848740; 162043293
• PubChem CID: 88731

CALCULATED PROPERTIES

• Acid pKa: 10.9008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11713658
• LogD (pH = 7.4): -0.117256485
• Log P: -0.117135055
• Molar Refractivity: 34.7639 cm^3
• Polarizability: 12.494071 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.); 115-117°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - 145653

Packaging
1 g in glass bottle