3-[4-(propan-2-yl)benzoyl]pyridine

• ChemBase ID: 271925
• Molecular Formular: C15H15NO
• Molecular Mass: 225.2857
• Monoisotopic Mass: 225.11536411
• SMILES: C(=O)(c1cnccc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(c1cccnc1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C15H15NO/c1-11(2)12-5-7-13(8-6-12)15(17)14-4-3-9-16-10-14/h3-11H,1-2H3
• InChIKey: QVRWUFBLEVYYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)benzoyl]pyridine
• IUPAC Traditional name: 3-(4-isopropylbenzoyl)pyridine
• Synonyms: 3-{[4-(propan-2-yl)phenyl]carbonyl}pyridine

Database IDs

• MDL Number: MFCD12094682
• PubChem SID: 164327835
• PubChem CID: 13417244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4533556
• LogD (pH = 7.4): 3.459852
• Log P: 3.4599357
• Molar Refractivity: 68.6674 cm^3
• Polarizability: 26.552507 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.506

Product Information

• Purity: 95%