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

• ChemBase ID: 25389
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H21NO2/c1-13-6-5-7-16-17(20(23)24)12-18(22-19(13)16)14-8-10-15(11-9-14)21(2,3)4/h5-12H,1-4H3,(H,23,24)
• InChIKey: SBTBJAYREODURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03420030
• PubChem SID: 160988696
• PubChem CID: 3984937

CALCULATED PROPERTIES

• Acid pKa: 3.5886216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9633484
• LogD (pH = 7.4): 2.5294487
• Log P: 5.880037
• Molar Refractivity: 95.7068 cm^3
• Polarizability: 39.388145 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