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

• ChemBase ID: 25603
• Molecular Formular: C16H12ClNO2S
• Molecular Mass: 317.78998
• Monoisotopic Mass: 317.02772731
• SMILES: c12nc(c3sc(cc3)C)cc(c1ccc(c2C)Cl)C(=O)O
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C16H12ClNO2S/c1-8-3-6-14(21-8)13-7-11(16(19)20)10-4-5-12(17)9(2)15(10)18-13/h3-7H,1-2H3,(H,19,20)
• InChIKey: BAJLRAAPIBVQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-methyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7-Chloro-8-methyl-2-(5-methylthien-2-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422168
• PubChem SID: 160988910
• PubChem CID: 3664117

CALCULATED PROPERTIES

• Acid pKa: 3.5757067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4430895
• LogD (pH = 7.4): 2.0106153
• Log P: 5.362034
• Molar Refractivity: 83.7919 cm^3
• Polarizability: 34.275433 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false