ethyl 2-(4-formylphenyl)-4-methylpyridine-3-carboxylate

• ChemBase ID: 54164
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(c(nccc1C)c1ccc(cc1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)ccnc1c1ccc(cc1)C=O
• InChI: InChI=1S/C16H15NO3/c1-3-20-16(19)14-11(2)8-9-17-15(14)13-6-4-12(10-18)5-7-13/h4-10H,3H2,1-2H3
• InChIKey: HJIINDMYBPOECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-formylphenyl)-4-methylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(4-formylphenyl)-4-methylpyridine-3-carboxylate
• Synonyms: 2-(4-Formyl-phenyl)-4-methyl-nicotinic acid ethyl ester

Database IDs

• MDL Number: MFCD18384858
• PubChem SID: 162058927
• PubChem CID: 56604545

CALCULATED PROPERTIES

• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3611536
• LogD (pH = 7.4): 3.3746822
• Log P: 3.3748577
• Molar Refractivity: 77.0644 cm^3
• Polarizability: 30.310244 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+