3-methoxy-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 85267
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [nH]1c(c(c(=O)cc1)OC)C
• Canonical SMILES: COc1c(C)[nH]ccc1=O
• InChI: InChI=1S/C7H9NO2/c1-5-7(10-2)6(9)3-4-8-5/h3-4H,1-2H3,(H,8,9)
• InChIKey: GNWSQENQZGWCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-methoxy-2-methyl-1H-pyridin-4-one
• Synonyms: 3-Methoxy-2-methyl-1H-pyridin-4-one; 3-Methoxy-2-methylpyridin-4(1H)-one; 3-methoxy-2-methyl-1,4-dihydropyridin-4-one; 3-甲氧基-2-甲基-1H-吡啶-4-酮

Database IDs

• CAS Number: 76015-11-7
• MDL Number: MFCD03093994; MFCD00207374
• PubChem SID: 162072383; 24878586
• PubChem CID: 323424

CALCULATED PROPERTIES

• Acid pKa: 9.410941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34169793
• LogD (pH = 7.4): 0.3378149
• Log P: 0.3418274
• Molar Refractivity: 40.1541 cm^3
• Polarizability: 14.3264 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160 °C(lit.)
• Hydrophobicity(logP): -0.771

Safety Information

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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H9NO2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 542164

Packaging
25 g in glass bottle