4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]butanoic acid

• ChemBase ID: 255912
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1c2c(cc(cc2)OCCCC(=O)O)CCC1=O
• Canonical SMILES: OC(=O)CCCOc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C13H15NO4/c15-12-6-3-9-8-10(4-5-11(9)14-12)18-7-1-2-13(16)17/h4-5,8H,1-3,6-7H2,(H,14,15)(H,16,17)
• InChIKey: LHSYLPPPCKSEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]butanoic acid
• IUPAC Traditional name: 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoic acid
• Synonyms: 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]butanoic acid

Database IDs

• MDL Number: MFCD09814610
• PubChem SID: 164311822
• PubChem CID: 12819271

CALCULATED PROPERTIES

• Acid pKa: 3.9610703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18428692
• LogD (pH = 7.4): -1.8183669
• Log P: 1.3626049
• Molar Refractivity: 66.1881 cm^3
• Polarizability: 24.920893 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%