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

• ChemBase ID: 24142
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12c(cccc1cccn2)OCC(=O)O.O
• Canonical SMILES: OC(=O)COc1cccc2c1nccc2.O
• InChI: InChI=1S/C11H9NO3.H2O/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;/h1-6H,7H2,(H,13,14);1H2
• InChIKey: JJKHBNGQLMZSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09476039
• PubChem SID: 160987449
• PubChem CID: 16495724

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false