6-bromo-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25323
• Molecular Formular: C15H10BrNO2S
• Molecular Mass: 348.2144
• Monoisotopic Mass: 346.96156157
• SMILES: c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)c1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C15H10BrNO2S/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13/h2-7H,1H3,(H,18,19)
• InChIKey: CLZOZMVUPORLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(5-methylthien-2-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01922711
• PubChem SID: 160988630
• PubChem CID: 753118

CALCULATED PROPERTIES

• Acid pKa: 3.5530217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0725327
• LogD (pH = 7.4): 1.6544106
• Log P: 5.0133204
• Molar Refractivity: 81.5687 cm^3
• Polarizability: 33.339016 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false