1-benzyl-5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase ID: 41512
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: n1(c(=O)c(cc(c1)C(=O)O)Br)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cn(Cc2ccccc2)c(=O)c(c1)Br
• InChI: InChI=1S/C13H10BrNO3/c14-11-6-10(13(17)18)8-15(12(11)16)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,17,18)
• InChIKey: QUWLOIDREFLJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-bromo-6-oxopyridine-3-carboxylic acid
• Synonyms: 1-Benzyl-5-bromo-1,6-dihydro-6-oxonicotinic acid; 1-Benzyl-3-bromo-5-carboxypyridin-2(1H)-one; 1-Benzyl-5-bromo-1,6-dihydro-6-oxopyridine-3-carboxylic acid; 1-Benzyl-5-bromo-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD06200965
• PubChem SID: 162046275
• PubChem CID: 2763991

CALCULATED PROPERTIES

• Acid pKa: 2.8674295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3561778
• LogD (pH = 7.4): -1.2628102
• Log P: 2.2255585
• Molar Refractivity: 71.1631 cm^3
• Polarizability: 26.531715 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208 °C; 205-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%