2-(2-methylpropyl)quinoline-4-carboxylic acid

• ChemBase ID: 11409
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(C(=O)O)c2c(nc(c1)CC(C)C)cccc2
• Canonical SMILES: CC(Cc1nc2ccccc2c(c1)C(=O)O)C
• InChI: InChI=1S/C14H15NO2/c1-9(2)7-10-8-12(14(16)17)11-5-3-4-6-13(11)15-10/h3-6,8-9H,7H2,1-2H3,(H,16,17)
• InChIKey: FTAADMSZKWMHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methylpropyl)quinoline-4-carboxylic acid
• Synonyms: 2-isobutylquinoline-4-carboxylic acid; 2-Isobutyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 24260-31-9
• MDL Number: MFCD01548753
• PubChem SID: 160974716
• PubChem CID: 2063877

CALCULATED PROPERTIES

• Acid pKa: 3.6752808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4269207
• LogD (pH = 7.4): -0.0011066452
• Log P: 3.1090899
• Molar Refractivity: 65.6035 cm^3
• Polarizability: 26.57497 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds