4-methyl-5-(pyridin-4-ylmethyl)-2,5-dihydrofuran-2-one

• ChemBase ID: 185077
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: C1(=O)OC(C(=C1)C)Cc1ccncc1
• Canonical SMILES: CC1=CC(=O)OC1Cc1ccncc1
• InChI: InChI=1S/C11H11NO2/c1-8-6-11(13)14-10(8)7-9-2-4-12-5-3-9/h2-6,10H,7H2,1H3
• InChIKey: ATKAXEGZMCDWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(pyridin-4-ylmethyl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-methyl-5-(pyridin-4-ylmethyl)-5H-furan-2-one

Database IDs

• PubChem SID: 164240987
• PubChem CID: 650643

CALCULATED PROPERTIES

• Acid pKa: 7.7182994
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5160422
• LogD (pH = 7.4): 1.4618212
• Log P: 1.6352059
• Molar Refractivity: 52.4103 cm^3
• Polarizability: 20.270626 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds