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

• ChemBase ID: 25340
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)C)C(=O)O
• Canonical SMILES: Cc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C16H13NO2S/c1-9-3-5-13-11(7-9)12(16(18)19)8-14(17-13)15-6-4-10(2)20-15/h3-8H,1-2H3,(H,18,19)
• InChIKey: PKESNVDYVIHEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-methyl-2-(5-methyl-2-thienyl)quinoline-4-carboxylic acid; 6-Methyl-2-(5-methylthien-2-yl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 438216-88-7
• MDL Number: MFCD03074218
• PubChem SID: 160988647
• PubChem CID: 842670

CALCULATED PROPERTIES

• Acid pKa: 3.5725877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8347845
• LogD (pH = 7.4): 1.4050945
• Log P: 4.7579894
• Molar Refractivity: 78.9871 cm^3
• Polarizability: 32.432533 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false