4-(quinolin-8-yloxy)butanoic acid

• ChemBase ID: 31463
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12ncccc2cccc1OCCCC(=O)O
• Canonical SMILES: OC(=O)CCCOc1cccc2c1nccc2
• InChI: InChI=1S/C13H13NO3/c15-12(16)7-3-9-17-11-6-1-4-10-5-2-8-14-13(10)11/h1-2,4-6,8H,3,7,9H2,(H,15,16)
• InChIKey: FEFCFHAKDHAQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-8-yloxy)butanoic acid
• IUPAC Traditional name: 4-(quinolin-8-yloxy)butanoic acid
• Synonyms: 4-(Quinolin-8-yloxy)-butyric acid

Database IDs

• MDL Number: MFCD07403057
• PubChem SID: 160994770
• PubChem CID: 6471836

CALCULATED PROPERTIES

• Acid pKa: 4.276622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67817396
• LogD (pH = 7.4): -1.0400674
• Log P: 1.7233698
• Molar Refractivity: 61.9815 cm^3
• Polarizability: 25.49617 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false