5-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42232
• Molecular Formular: C13H9BrFNO3
• Molecular Mass: 326.1178632
• Monoisotopic Mass: 324.97498337
• SMILES: c1(c(=O)n(cc(c1)Br)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Brc1cn(Cc2cccc(c2)F)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C13H9BrFNO3/c14-9-5-11(13(18)19)12(17)16(7-9)6-8-2-1-3-10(15)4-8/h1-5,7H,6H2,(H,18,19)
• InChIKey: QAOFQFBEIXXAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-[(3-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 5-Bromo-1-(3-fluorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid; 5-bromo-1-(3-fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD05663804
• PubChem SID: 162046995
• PubChem CID: 2783070

CALCULATED PROPERTIES

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1733062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06593276
• LogD (pH = 7.4): -1.0817605
• Log P: 2.3682604
• Molar Refractivity: 71.3795 cm^3
• Polarizability: 26.362555 Å^3

PROPERTIES

Physical Property

• Melting Point: 166 - 169 °C; 166-169°C

Safety Information

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

Product Information

• Purity: >95%