2-(naphthalen-2-yloxy)butanoic acid

• ChemBase ID: 25701
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: C(=O)(C(Oc1cc2c(cc1)cccc2)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H14O3/c1-2-13(14(15)16)17-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3,(H,15,16)
• InChIKey: QRVVQLDMZUSLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yloxy)butanoic acid
• IUPAC Traditional name: 2-(naphthalen-2-yloxy)butanoic acid
• Synonyms: 2-(2-Naphthyloxy)butanoic acid

Database IDs

• MDL Number: MFCD00757431
• PubChem SID: 160989008
• PubChem CID: 657686

CALCULATED PROPERTIES

• Acid pKa: 4.0897264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9507706
• LogD (pH = 7.4): 0.2689527
• Log P: 3.3743212
• Molar Refractivity: 64.0739 cm^3
• Polarizability: 26.389778 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false