3-(oxane-4-carbonyl)pyridine

• ChemBase ID: 246102
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(=O)(c1cnccc1)C1CCOCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C11H13NO2/c13-11(9-3-6-14-7-4-9)10-2-1-5-12-8-10/h1-2,5,8-9H,3-4,6-7H2
• InChIKey: RPDXTMKRWPMHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxane-4-carbonyl)pyridine
• IUPAC Traditional name: 3-(oxane-4-carbonyl)pyridine
• Synonyms: 3-(oxane-4-carbonyl)pyridine

Database IDs

• MDL Number: MFCD19611764
• PubChem SID: 164302012
• PubChem CID: 11321445

CALCULATED PROPERTIES

• Acid pKa: 14.492857
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72661746
• LogD (pH = 7.4): 0.73412985
• Log P: 0.7342267
• Molar Refractivity: 53.0546 cm^3
• Polarizability: 20.497189 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%