6-methyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25339
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: c1(c2c(nc(c1)c1sccc1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccs1)C(=O)O
• InChI: InChI=1S/C15H11NO2S/c1-9-4-5-12-10(7-9)11(15(17)18)8-13(16-12)14-3-2-6-19-14/h2-8H,1H3,(H,17,18)
• InChIKey: YZQFSFCRQKKUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-methyl-2-(2-thienyl)quinoline-4-carboxylic acid; 6-Methyl-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 31792-49-1
• MDL Number: MFCD03120601
• PubChem SID: 160988646
• PubChem CID: 811774

CALCULATED PROPERTIES

• Acid pKa: 3.5722845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1888833
• LogD (pH = 7.4): 0.75921863
• Log P: 4.1121283
• Molar Refractivity: 73.9308 cm^3
• Polarizability: 30.671232 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.673

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%