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

• ChemBase ID: 29997
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c12c(c(c(nc1ccc(c2)C)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1O)cc(cc2)C
• InChI: InChI=1S/C14H15NO3/c1-8-3-5-12-11(7-8)14(18)10(9(2)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: OXEYVHJLRAYPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00484436
• PubChem SID: 160993304
• PubChem CID: 838425

CALCULATED PROPERTIES

• Acid pKa: 4.351161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3495057
• LogD (pH = 7.4): -0.3921368
• Log P: 2.3293974
• Molar Refractivity: 67.5015 cm^3
• Polarizability: 27.101185 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: Derivatives & analogs of Natural Compounds