2-[4-(butan-2-yl)phenyl]-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25390
• Molecular Formular: C21H21NO2
• Molecular Mass: 319.39694
• Monoisotopic Mass: 319.15722892
• SMILES: n1c2c(c(cc1c1ccc(cc1)C(CC)C)C(=O)O)cccc2C
• Canonical SMILES: CCC(c1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C21H21NO2/c1-4-13(2)15-8-10-16(11-9-15)19-12-18(21(23)24)17-7-5-6-14(3)20(17)22-19/h5-13H,4H2,1-3H3,(H,23,24)
• InChIKey: YMYZEQZDAISYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenyl]-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-[4-(sec-butyl)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-sec-Butylphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420031
• PubChem SID: 160988697
• PubChem CID: 25218872

CALCULATED PROPERTIES

• Acid pKa: 3.5887077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1078715
• LogD (pH = 7.4): 2.6739712
• Log P: 6.024558
• Molar Refractivity: 95.8327 cm^3
• Polarizability: 39.388756 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false