3-(2,3-dihydro-1-benzofuran-5-carbonyl)pyridine

• ChemBase ID: 273611
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: C(=O)(c1cc2c(OCC2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)c1cccnc1
• InChI: InChI=1S/C14H11NO2/c16-14(12-2-1-6-15-9-12)11-3-4-13-10(8-11)5-7-17-13/h1-4,6,8-9H,5,7H2
• InChIKey: ZKHKCIKILLGZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1-benzofuran-5-carbonyl)pyridine
• IUPAC Traditional name: 3-(2,3-dihydro-1-benzofuran-5-carbonyl)pyridine
• Synonyms: 3-[(2,3-dihydro-1-benzofuran-5-yl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11210696
• PubChem SID: 164329521
• PubChem CID: 43160545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0905616
• LogD (pH = 7.4): 2.09706
• Log P: 2.0971437
• Molar Refractivity: 64.2494 cm^3
• Polarizability: 24.628265 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%