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

• ChemBase ID: 113722
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: n1(c(=O)cc(cc1C)O)Cc1occc1
• Canonical SMILES: Oc1cc(C)n(c(=O)c1)Cc1ccco1
• InChI: InChI=1S/C11H11NO3/c1-8-5-9(13)6-11(14)12(8)7-10-3-2-4-15-10/h2-6,13H,7H2,1H3
• InChIKey: IQOXIXHQSYCPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one
• Synonyms: 1-(2-Furylmethyl)-4-hydroxy-6-methylpyridin-2(1H)-one

Database IDs

• MDL Number: MFCD04075129
• PubChem SID: 162098768
• PubChem CID: 54678743

CALCULATED PROPERTIES

• Log P: 0.82831687
• Molar Refractivity: 57.6569 cm^3
• Polarizability: 20.72363 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.62438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82799095
• LogD (pH = 7.4): 0.80316156

PROPERTIES

Physical Property

• Partition Coefficient: 0.615

Product Information

• Purity: 95+%