6-(5-bromothiophen-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 115009
• Molecular Formular: C10H6BrNO3S
• Molecular Mass: 300.12854
• Monoisotopic Mass: 298.92517606
• SMILES: c1(c(=O)[nH]c(c2sc(cc2)Br)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc([nH]c1=O)c1ccc(s1)Br
• InChI: InChI=1S/C10H6BrNO3S/c11-8-4-3-7(16-8)6-2-1-5(10(14)15)9(13)12-6/h1-4H,(H,12,13)(H,14,15)
• InChIKey: IHJZRWLLRXWDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-bromothiophen-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(5-bromothiophen-2-yl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 6-(5-bromo-2-thienyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16070438
• PubChem SID: 162101114
• PubChem CID: 45496336

CALCULATED PROPERTIES

• Acid pKa: 2.7842412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9049148
• LogD (pH = 7.4): -1.7458428
• Log P: 1.7496395
• Molar Refractivity: 63.4753 cm^3
• Polarizability: 23.728024 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.677

Product Information

• Purity: 95+%