2-(4-tert-butylphenyl)-6-chloroquinoline-4-carboxylic acid

• ChemBase ID: 25474
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: c1(c2c(nc(c1)c1ccc(C(C)(C)C)cc1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H18ClNO2/c1-20(2,3)13-6-4-12(5-7-13)18-11-16(19(23)24)15-10-14(21)8-9-17(15)22-18/h4-11H,1-3H3,(H,23,24)
• InChIKey: DDONGYNAKBHELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-6-chloroquinoline-4-carboxylic acid
• Synonyms: 2-(4-tert-Butylphenyl)-6-chloroquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420108
• PubChem SID: 160988781
• PubChem CID: 3575179

CALCULATED PROPERTIES

• Acid pKa: 3.5574327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0328484
• LogD (pH = 7.4): 2.6127605
• Log P: 5.97066
• Molar Refractivity: 95.4704 cm^3
• Polarizability: 39.410763 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false