7-bromo-2-(thiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 279761
• Molecular Formular: C14H8BrNO2S
• Molecular Mass: 334.18782
• Monoisotopic Mass: 332.9459115
• SMILES: n1c2c(c(cc1c1sccc1)C(=O)O)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(cc2C(=O)O)c1cccs1
• InChI: InChI=1S/C14H8BrNO2S/c15-8-3-4-9-10(14(17)18)7-12(16-11(9)6-8)13-2-1-5-19-13/h1-7H,(H,17,18)
• InChIKey: JUGRALOSNWIIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-bromo-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7-bromo-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444869
• PubChem SID: 164335671
• PubChem CID: 16228304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4306226
• LogD (pH = 7.4): 1.0098859
• Log P: 4.36746
• Molar Refractivity: 76.5124 cm^3
• Polarizability: 31.58618 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5571373

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.064

Product Information

• Purity: 95%