1-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 174307
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: c1cn(ccc1=O)C
• Canonical SMILES: Cn1ccc(=O)cc1
• InChI: InChI=1S/C6H7NO/c1-7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: OYPBUQASUUMJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 4(1H)-pyridinone, 1-methyl-
• Synonyms: 1-Methyl-4(1H)-pyridinone; 1-Methyl-4(1H)-pyridone; 1-Methyl-4-oxopyridine; N-Methyl-4-pyridone; N-Methyl-γ-pyridone; 1-Methyl-4-pyridone

Database IDs

• CAS Number: 695-19-2
• PubChem SID: 164230217
• PubChem CID: 136515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65663403
• LogD (pH = 7.4): 0.6567975
• Log P: 0.6567996
• Molar Refractivity: 32.9111 cm^3
• Polarizability: 11.777422 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326460

1-Methyl-4-pyridone is used as a catalyst in acylation reactions as well as in the preparation of phosphorus-containing thiosemicarbazides.

REFERENCES

• Yanchuk, N.I.: Zhur. Obshch. Khim., 62, 2524 (1992)
• Titskii, G.D. et al.: Zhur. Obshch. Khim., 40, 2680 (1992)