methyl 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylate

• ChemBase ID: 44326
• Molecular Formular: C15H11F3INO3
• Molecular Mass: 437.1524196
• Monoisotopic Mass: 436.97357588
• SMILES: c1(cn(c(=O)c(c1)C(=O)OC)Cc1ccc(cc1)C(F)(F)F)I
• Canonical SMILES: COC(=O)c1cc(I)cn(c1=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H11F3INO3/c1-23-14(22)12-6-11(19)8-20(13(12)21)7-9-2-4-10(5-3-9)15(16,17)18/h2-6,8H,7H2,1H3
• InChIKey: DGQGGDYRFXMEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate
• Synonyms: Methyl 1,2-dihydro-5-iodo-2-oxo-1-[4-(trifluoromethyl)benzyl]pyridine-3-carboxylate; Methyl 5-iodo-2-oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD09027149
• PubChem SID: 162049089
• PubChem CID: 18526243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6428263
• LogD (pH = 7.4): 3.6428263
• Log P: 3.6428263
• Molar Refractivity: 87.6456 cm^3
• Polarizability: 32.32875 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%