2-(quinolin-8-yloxy)acetic acid hydrochloride

• ChemBase ID: 254633
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: c12ncccc2cccc1OCC(=O)O.Cl
• Canonical SMILES: OC(=O)COc1cccc2c1nccc2.Cl
• InChI: InChI=1S/C11H9NO3.ClH/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;/h1-6H,7H2,(H,13,14);1H
• InChIKey: MHKKRGYYIBSNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-8-yloxy)acetic acid hydrochloride
• IUPAC Traditional name: (quinolin-8-yloxy)acetic acid hydrochloride
• Synonyms: 2-(quinolin-8-yloxy)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD01202563
• PubChem SID: 164310543
• PubChem CID: 16237020

CALCULATED PROPERTIES

• Acid pKa: 3.8682961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34831873
• LogD (pH = 7.4): -1.8532969
• Log P: 1.0928364
• Molar Refractivity: 52.5271 cm^3
• Polarizability: 21.811754 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%