3-butyl-4-hydroxy-2-methylquinoline-6-carboxylic acid

• ChemBase ID: 184472
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CCCC)O
• Canonical SMILES: Cc1nc2ccc(cc2c(c1CCCC)O)C(=O)O
• InChI: InChI=1S/C15H17NO3/c1-3-4-5-11-9(2)16-13-7-6-10(15(18)19)8-12(13)14(11)17/h6-8H,3-5H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: MNSCDVZGIQTKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-hydroxy-2-methylquinoline-6-carboxylic acid
• IUPAC Traditional name: 3-butyl-4-hydroxy-2-methylquinoline-6-carboxylic acid

Database IDs

• PubChem SID: 164240382
• PubChem CID: 1779266

CALCULATED PROPERTIES

• Acid pKa: 4.215889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0053139
• LogD (pH = 7.4): 0.3398689
• Log P: 3.0777578
• Molar Refractivity: 72.6521 cm^3
• Polarizability: 28.919598 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds