4-hydroxy-6-methyl-1-(oxolan-2-ylmethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 113721
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: n1(c(=O)cc(cc1C)O)CC1OCCC1
• Canonical SMILES: Oc1cc(C)n(c(=O)c1)CC1CCCO1
• InChI: InChI=1S/C11H15NO3/c1-8-5-9(13)6-11(14)12(8)7-10-3-2-4-15-10/h5-6,10,13H,2-4,7H2,1H3
• InChIKey: YMVNVVNYFUMEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-1-(oxolan-2-ylmethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
• Synonyms: 4-Hydroxy-6-methyl-1-(tetrahydrofuran-2-ylmethyl)pyridin-2(1H)-one

Database IDs

• MDL Number: MFCD04074301
• PubChem SID: 162100530
• PubChem CID: 54710225

CALCULATED PROPERTIES

• Acid pKa: 9.243473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46210778
• LogD (pH = 7.4): 0.45600474
• Log P: 0.46218613
• Molar Refractivity: 58.9081 cm^3
• Polarizability: 21.59529 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.033

Product Information

• Purity: 95+%