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

• ChemBase ID: 30099
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1c2c(c(c(c1C)CCC(=O)O)O)cccc2C
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1O)cccc2C
• InChI: InChI=1S/C14H15NO3/c1-8-4-3-5-11-13(8)15-9(2)10(14(11)18)6-7-12(16)17/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: RVSSXMXBVBIJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01871266
• PubChem SID: 160993406
• PubChem CID: 608343

CALCULATED PROPERTIES

• Acid pKa: 4.3608694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.364492
• LogD (pH = 7.4): -0.38013053
• Log P: 2.3444524
• Molar Refractivity: 67.5015 cm^3
• Polarizability: 27.102667 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