4-hydroxy-2-methyl-3-propylquinoline-6-carboxylic acid

• ChemBase ID: 119138
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12c(c(c(nc1ccc(c2)C(=O)O)C)CCC)O
• Canonical SMILES: CCCc1c(C)nc2c(c1O)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-3-4-10-8(2)15-12-6-5-9(14(17)18)7-11(12)13(10)16/h5-7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: KBXXUAZNZIOYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-3-propylquinoline-6-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-methyl-3-propylquinoline-6-carboxylic acid
• Synonyms: 4-hydroxy-2-methyl-3-propylquinoline-6-carboxylic acid

Database IDs

• PubChem SID: 162107442
• PubChem CID: 826069

CALCULATED PROPERTIES

• Acid pKa: 4.2160087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.560731
• LogD (pH = 7.4): -0.104704686
• Log P: 2.6330886
• Molar Refractivity: 68.0511 cm^3
• Polarizability: 27.076948 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds