3-(3-methoxybenzoyl)pyridine

• ChemBase ID: 271465
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: C(=O)(c1cc(OC)ccc1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)C(=O)c1cccnc1
• InChI: InChI=1S/C13H11NO2/c1-16-12-6-2-4-10(8-12)13(15)11-5-3-7-14-9-11/h2-9H,1H3
• InChIKey: PQWLVSWJIRPNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)pyridine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)pyridine
• Synonyms: 3-[(3-methoxyphenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD12153278
• PubChem SID: 164327375
• PubChem CID: 10036137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0507033
• LogD (pH = 7.4): 2.0571718
• Log P: 2.0572553
• Molar Refractivity: 60.9398 cm^3
• Polarizability: 23.596172 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%