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

• ChemBase ID: 25376
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: n1c2c(c(cc1c1sc(cc1)C)C(=O)O)cccc2C
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H13NO2S/c1-9-4-3-5-11-12(16(18)19)8-13(17-15(9)11)14-7-6-10(2)20-14/h3-8H,1-2H3,(H,18,19)
• InChIKey: DAUUCPUROGRAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 8-methyl-2-(5-methyl-2-thienyl)quinoline-4-carboxylic acid; 8-Methyl-2-(5-methylthien-2-yl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 667412-63-7
• MDL Number: MFCD03420022
• PubChem SID: 160988683
• PubChem CID: 3770083

CALCULATED PROPERTIES

• Acid pKa: 3.5758576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8382974
• LogD (pH = 7.4): 1.4063137
• Log P: 4.7579894
• Molar Refractivity: 78.9871 cm^3
• Polarizability: 32.4338 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