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

• ChemBase ID: 44473
• Molecular Formular: C14H9F3INO3
• Molecular Mass: 423.1258396
• Monoisotopic Mass: 422.95792581
• SMILES: c1(cn(c(=O)c(c1)C(=O)O)Cc1ccc(cc1)C(F)(F)F)I
• Canonical SMILES: Ic1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C14H9F3INO3/c15-14(16,17)9-3-1-8(2-4-9)6-19-7-10(18)5-11(12(19)20)13(21)22/h1-5,7H,6H2,(H,21,22)
• InChIKey: ZGXXTAMVMJKHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-iodo-2-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylic acid
• Synonyms: 5-Iodo-2-oxo-1-[4-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD09027178
• PubChem SID: 162049236
• PubChem CID: 18526275

CALCULATED PROPERTIES

• Acid pKa: 3.0218735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82099843
• LogD (pH = 7.4): -0.2083385
• Log P: 3.263599
• Molar Refractivity: 82.8765 cm^3
• Polarizability: 30.33272 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 205 °C; 202-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%