2-[(5-nitroquinolin-8-yl)oxy]acetic acid

• ChemBase ID: 240434
• Molecular Formular: C11H8N2O5
• Molecular Mass: 248.19162
• Monoisotopic Mass: 248.04332137
• SMILES: [N+](=O)(c1c2c(c(OCC(=O)O)cc1)nccc2)[O-]
• Canonical SMILES: OC(=O)COc1ccc(c2c1nccc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N2O5/c14-10(15)6-18-9-4-3-8(13(16)17)7-2-1-5-12-11(7)9/h1-5H,6H2,(H,14,15)
• InChIKey: QYEJMQBTJAWJIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitroquinolin-8-yl)oxy]acetic acid
• IUPAC Traditional name: [(5-nitroquinolin-8-yl)oxy]acetic acid
• Synonyms: 2-[(5-nitroquinolin-8-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD13232222
• PubChem SID: 164296344
• PubChem CID: 60709959

CALCULATED PROPERTIES

• Acid pKa: 2.86927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1904975
• LogD (pH = 7.4): -2.0971675
• Log P: 1.3911967
• Molar Refractivity: 59.8518 cm^3
• Polarizability: 23.750822 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%