6-butyl-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 119991
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(c2c(nc1)ccc(c2)CCCC)O)C(=O)O
• Canonical SMILES: CCCCc1cc2c(O)c(cnc2cc1)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-2-3-4-9-5-6-12-10(7-9)13(16)11(8-15-12)14(17)18/h5-8H,2-4H2,1H3,(H,15,16)(H,17,18)
• InChIKey: UMGYNDKFPNCPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-butyl-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6-butyl-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162108250
• PubChem CID: 1579763

CALCULATED PROPERTIES

• Acid pKa: 3.7172632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.982802
• LogD (pH = 7.4): 0.60519105
• Log P: 3.9820454
• Molar Refractivity: 68.0606 cm^3
• Polarizability: 27.160282 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds