2-(4-methylbenzoyl)pyridine

• ChemBase ID: 272301
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(=O)(c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccn1
• InChI: InChI=1S/C13H11NO/c1-10-5-7-11(8-6-10)13(15)12-4-2-3-9-14-12/h2-9H,1H3
• InChIKey: BHDAKOZHMSQCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)pyridine
• IUPAC Traditional name: 2-(4-methylbenzoyl)pyridine
• Synonyms: 2-[(4-methylphenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD07699227
• PubChem SID: 164328211
• PubChem CID: 3018781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.113805
• LogD (pH = 7.4): 3.1141932
• Log P: 3.1141982
• Molar Refractivity: 59.1458 cm^3
• Polarizability: 22.86567 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.978

Product Information

• Purity: 95%