2-(quinolin-8-yloxy)propanoic acid

• ChemBase ID: 14231
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(OC(C(=O)O)C)cccc1cccn2
• Canonical SMILES: OC(=O)C(Oc1cccc2c1nccc2)C
• InChI: InChI=1S/C12H11NO3/c1-8(12(14)15)16-10-6-2-4-9-5-3-7-13-11(9)10/h2-8H,1H3,(H,14,15)
• InChIKey: KJQWSJOVJCOZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00455525
• PubChem SID: 160977538
• PubChem CID: 2893515

CALCULATED PROPERTIES

• Acid pKa: 3.8893967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26560837
• LogD (pH = 7.4): -1.2651453
• Log P: 1.6830386
• Molar Refractivity: 57.021 cm^3
• Polarizability: 23.6533 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