2-(quinolin-8-yloxy)acetic acid

• ChemBase ID: 17870
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c12c(cccc1cccn2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc2c1nccc2
• InChI: InChI=1S/C11H9NO3/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)
• InChIKey: PNKYIZBUGAZUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5326-89-6
• MDL Number: MFCD00454899
• PubChem SID: 160981177
• PubChem CID: 220785

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: 125 - 127°C
• Hydrophobicity(logP): 1.612

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%