6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 110875
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: Cc1cccc(=O)[nH]1
• Canonical SMILES: Cc1cccc(=O)[nH]1
• InChI: InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)
• InChIKey: JEAVIRYCMBDJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-1H-pyridin-2-one
• Synonyms: 6-methyl-1,2-dihydropyridin-2-one; 6-METHYL-2-PYRIDONE; 6-Methylpyridin-2(1H)-one

Database IDs

• CAS Number: 3279-76-3
• MDL Number: MFCD00006279
• PubChem SID: 162106480
• PubChem CID: 76772

CALCULATED PROPERTIES

• Acid pKa: 11.551679
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21893427
• LogD (pH = 7.4): 0.21890748
• Log P: 0.21893461
• Molar Refractivity: 33.8644 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.073

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 05216745

MP Biomedicals Rare Chemical collection