3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid

• ChemBase ID: 13359
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(ccc2c(c1)c(c(c(n2)O)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCc1c(O)nc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C14H15NO3/c1-8-3-5-12-11(7-8)9(2)10(14(18)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: IAMHBULUYWCXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid
• Synonyms: 3-(2-hydroxy-4,6-dimethylquinolin-3-yl)propanoic acid; 3-(2-Hydroxy-4,6-dimethyl-quinolin-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD00745448
• PubChem SID: 160976666
• PubChem CID: 2063579

CALCULATED PROPERTIES

• Acid pKa: 4.334489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.338497
• LogD (pH = 7.4): 0.5932187
• Log P: 3.5309525
• Molar Refractivity: 68.2647 cm^3
• Polarizability: 27.10228 Å^3
• Polar Surface Area: 70.42 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