1-cyclopropyl-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 285755
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(=O)n(c(cc(c1)O)C)C1CC1
• Canonical SMILES: Oc1cc(C)n(c(=O)c1)C1CC1
• InChI: InChI=1S/C9H11NO2/c1-6-4-8(11)5-9(12)10(6)7-2-3-7/h4-5,7,11H,2-3H2,1H3
• InChIKey: ZAYPFPOMPCTUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-cyclopropyl-4-hydroxy-6-methylpyridin-2-one
• Synonyms: 1-cyclopropyl-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD07543634
• PubChem SID: 180671286
• PubChem CID: 54704852

CALCULATED PROPERTIES

• Acid pKa: 9.286174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5090906
• LogD (pH = 7.4): 0.50355536
• Log P: 0.50916165
• Molar Refractivity: 47.8646 cm^3
• Polarizability: 17.206179 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.86

Product Information

• Purity: 95%