7,8-dimethyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 57073
• Molecular Formular: C16H13NO2S
• Molecular Mass: 283.34492
• Monoisotopic Mass: 283.06669966
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1cccs1)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)C)c1cccs1
• InChI: InChI=1S/C16H13NO2S/c1-9-5-6-11-12(16(18)19)8-13(14-4-3-7-20-14)17-15(11)10(9)2/h3-8H,1-2H3,(H,18,19)
• InChIKey: BRRXXRAMWJKFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7,8-dimethyl-2-(thiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7,8-Dimethyl-2-(2-thienyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03944254
• PubChem SID: 162061836
• PubChem CID: 1134132

CALCULATED PROPERTIES

• Acid pKa: 3.5788057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7077086
• LogD (pH = 7.4): 1.2745241
• Log P: 4.62555
• Molar Refractivity: 78.972 cm^3
• Polarizability: 32.43694 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