2-(4-tert-butylphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25575
• Molecular Formular: C21H20ClNO2
• Molecular Mass: 353.842
• Monoisotopic Mass: 353.11825657
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H20ClNO2/c1-12-17(22)10-9-15-16(20(24)25)11-18(23-19(12)15)13-5-7-14(8-6-13)21(2,3)4/h5-11H,1-4H3,(H,24,25)
• InChIKey: HUBDTESIVRBGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(4-tert-Butylphenyl)-7-chloro-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422141
• PubChem SID: 160988882
• PubChem CID: 4532815

CALCULATED PROPERTIES

• Acid pKa: 3.580326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5681653
• LogD (pH = 7.4): 3.1337276
• Log P: 6.4840813
• Molar Refractivity: 100.5116 cm^3
• Polarizability: 41.18146 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