3-(naphthalen-2-yloxy)propanoic acid

• ChemBase ID: 255704
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: C(=O)(CCOc1cc2c(cc1)cccc2)O
• Canonical SMILES: OC(=O)CCOc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O3/c14-13(15)7-8-16-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
• InChIKey: DHSIEHJZSPBHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yloxy)propanoic acid
• IUPAC Traditional name: 3-(naphthalen-2-yloxy)propanoic acid
• Synonyms: 3-(2-naphthyloxy)propanoic acid

Database IDs

• MDL Number: MFCD00156917
• PubChem SID: 164311614
• PubChem CID: 13681874

CALCULATED PROPERTIES

• Acid pKa: 4.386286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3757962
• LogD (pH = 7.4): -0.3784894
• Log P: 2.5200474
• Molar Refractivity: 59.7554 cm^3
• Polarizability: 24.54528 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%