1-benzyl-5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 42231
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: c1(c(=O)n(cc(c1)Br)Cc1ccccc1)C(=O)O
• Canonical SMILES: Brc1cn(Cc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C13H10BrNO3/c14-10-6-11(13(17)18)12(16)15(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
• InChIKey: HPWHNUKTQGMPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-bromo-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-Benzyl-5-bromo-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD05663803
• PubChem SID: 162046994
• PubChem CID: 2764324

CALCULATED PROPERTIES

• Acid pKa: 3.2964127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03929954
• LogD (pH = 7.4): -1.2012995
• Log P: 2.2255585
• Molar Refractivity: 71.1631 cm^3
• Polarizability: 26.529707 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%