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

• ChemBase ID: 124281
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c12c(c(OCC(=O)O)ccc1Cl)nccc2
• Canonical SMILES: OC(=O)COc1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C11H8ClNO3/c12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h1-5H,6H2,(H,14,15)
• InChIKey: ICJSJAJWTWPSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88349-88-6
• MDL Number: MFCD08098794
• PubChem SID: 162218634
• PubChem CID: 15257197

CALCULATED PROPERTIES

• Acid pKa: 3.445768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.034004778
• LogD (pH = 7.4): -1.3480073
• Log P: 1.8474933
• Molar Refractivity: 57.3319 cm^3
• Polarizability: 23.704557 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%