methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 44315
• Molecular Formular: C15H11ClF3NO3
• Molecular Mass: 345.7009496
• Monoisotopic Mass: 345.03795556
• SMILES: c1c(ccc(c1)C(F)(F)F)Cn1c(=O)c(cc(c1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)Cl
• InChI: InChI=1S/C15H11ClF3NO3/c1-23-14(22)10-6-12(16)13(21)20(8-10)7-9-2-4-11(5-3-9)15(17,18)19/h2-6,8H,7H2,1H3
• InChIKey: QTCOGJHCBYIFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)-benzyl]-1,6-dihydro-3-pyridinecarboxylate; Methyl 5-chloro-1,6-dihydro-6-oxo-1-[4-(trifluoromethyl)benzyl]pyridine-3-carboxylate; methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylate

Database IDs

• MDL Number: MFCD09027141
• PubChem SID: 162049078
• PubChem CID: 18526237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3179264
• LogD (pH = 7.4): 3.3179264
• Log P: 3.3179264
• Molar Refractivity: 79.0879 cm^3
• Polarizability: 28.957752 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C; 169-170°C

Safety Information

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

Product Information

• Purity: >95%