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

• ChemBase ID: 25282
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C(CC)C)C(=O)O
• Canonical SMILES: CCC(c1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O)C
• InChI: InChI=1S/C20H19NO2/c1-3-13(2)14-8-10-15(11-9-14)19-12-17(20(22)23)16-6-4-5-7-18(16)21-19/h4-13H,3H2,1-2H3,(H,22,23)
• InChIKey: LSQWMFKYQCRUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01993644
• PubChem SID: 160988589
• PubChem CID: 3796863

CALCULATED PROPERTIES

• Acid pKa: 3.5730684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5785065
• LogD (pH = 7.4): 2.155038
• Log P: 5.511137
• Molar Refractivity: 90.7915 cm^3
• Polarizability: 37.624287 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.237

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%