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

• ChemBase ID: 25308
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: c1(cc(c2sc(cc2)C)nc2c1cccc2)C(=O)O
• Canonical SMILES: Cc1ccc(s1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C15H11NO2S/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)
• InChIKey: SMFDPIVZZGFOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 2-(5-Methylthien-2-yl)quinoline-4-carboxylic acid; 2-(5-Methyl-thiophen-2-yl)-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 73775-26-5
• MDL Number: MFCD00994756
• PubChem SID: 160988615
• PubChem CID: 673714

CALCULATED PROPERTIES

• Acid pKa: 3.559402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3089616
• LogD (pH = 7.4): 0.8874156
• Log P: 4.244568
• Molar Refractivity: 73.9459 cm^3
• Polarizability: 30.668457 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.584

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%