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

• ChemBase ID: 253636
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N1c2c(cc(OCC(=O)O)cc2)CCC1=O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C11H11NO4/c13-10-4-1-7-5-8(16-6-11(14)15)2-3-9(7)12-10/h2-3,5H,1,4,6H2,(H,12,13)(H,14,15)
• InChIKey: VYZHZRBXFADZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58898-54-7
• MDL Number: MFCD09047886
• PubChem SID: 164309546
• PubChem CID: 12819282

CALCULATED PROPERTIES

• Acid pKa: 3.4154644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.235848
• LogD (pH = 7.4): -2.5620239
• Log P: 0.8369309
• Molar Refractivity: 56.7337 cm^3
• Polarizability: 21.264868 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%