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

• ChemBase ID: 25375
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: n1c2c(c(cc1c1sccc1)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)c1cccs1
• InChI: InChI=1S/C15H11NO2S/c1-9-4-2-5-10-11(15(17)18)8-12(16-14(9)10)13-6-3-7-19-13/h2-8H,1H3,(H,17,18)
• InChIKey: SRPFZIXAUMPPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 8-methyl-2-(2-thienyl)quinoline-4-carboxylic acid; 8-Methyl-2-thien-2-ylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 33289-45-1
• MDL Number: MFCD03420021
• PubChem SID: 160988682
• PubChem CID: 3604519

CALCULATED PROPERTIES

• Acid pKa: 3.5756211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1923957
• LogD (pH = 7.4): 0.76043797
• Log P: 4.1121283
• Molar Refractivity: 73.9308 cm^3
• Polarizability: 30.672497 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%