3-(4-ethylbenzoyl)pyridine

• ChemBase ID: 272617
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: C(=O)(c1cnccc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)c1cccnc1
• InChI: InChI=1S/C14H13NO/c1-2-11-5-7-12(8-6-11)14(16)13-4-3-9-15-10-13/h3-10H,2H2,1H3
• InChIKey: CAVOJUVKQYRYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylbenzoyl)pyridine
• IUPAC Traditional name: 3-(4-ethylbenzoyl)pyridine
• Synonyms: 3-[(4-ethylphenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11210659
• PubChem SID: 164328527
• PubChem CID: 20230282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.166336
• LogD (pH = 7.4): 3.172833
• Log P: 3.1729164
• Molar Refractivity: 64.1188 cm^3
• Polarizability: 24.707184 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%