3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid

• ChemBase ID: 119623
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1c(c(c(c2c1c(ccc2)C)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1c(O)nc2c(c1C)cccc2C
• InChI: InChI=1S/C14H15NO3/c1-8-4-3-5-10-9(2)11(6-7-12(16)17)14(18)15-13(8)10/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: NPTBNCSEINFQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid
• Synonyms: 3-(2-hydroxy-4,8-dimethylquinolin-3-yl)propanoic acid

Database IDs

• PubChem SID: 162107699
• PubChem CID: 928049

CALCULATED PROPERTIES

• Acid pKa: 4.370292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3521228
• LogD (pH = 7.4): 0.6052297
• Log P: 3.3682024
• Molar Refractivity: 68.2647 cm^3
• Polarizability: 27.103777 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