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

• ChemBase ID: 25602
• Molecular Formular: C15H10ClNO2S
• Molecular Mass: 303.7634
• Monoisotopic Mass: 303.01207725
• SMILES: n1c2c(c(cc1c1sc(cc1)C)C(=O)O)cccc2Cl
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C15H10ClNO2S/c1-8-5-6-13(20-8)12-7-10(15(18)19)9-3-2-4-11(16)14(9)17-12/h2-7H,1H3,(H,18,19)
• InChIKey: OHFBRVGHMGFQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422167
• PubChem SID: 160988909
• PubChem CID: 3956104

CALCULATED PROPERTIES

• Acid pKa: 3.5589736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9136693
• LogD (pH = 7.4): 1.4916817
• Log P: 4.848613
• Molar Refractivity: 78.7507 cm^3
• Polarizability: 32.53267 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