3-(hydroxymethyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 63140
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: Cn1cccc(CO)c1=O
• Canonical SMILES: OCc1cccn(c1=O)C
• InChI: InChI=1S/C7H9NO2/c1-8-4-2-3-6(5-9)7(8)10/h2-4,9H,5H2,1H3
• InChIKey: ILPQOFRAYWDXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1-methylpyridin-2-one
• Synonyms: 1-Methyl-2-oxo-1,2-dihydropyridine-3-methanol

Database IDs

• CAS Number: 36721-61-6
• MDL Number: MFCD17015930
• PubChem SID: 162028879
• PubChem CID: 11029911

CALCULATED PROPERTIES

• Acid pKa: 14.9233265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6446827
• LogD (pH = 7.4): -0.6446827
• Log P: -0.6446827
• Molar Refractivity: 39.0738 cm^3
• Polarizability: 14.256086 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%