3-(naphthalen-1-yloxy)propanoic acid

• ChemBase ID: 255256
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: C(=O)(CCOc1c2c(ccc1)cccc2)O
• Canonical SMILES: OC(=O)CCOc1cccc2c1cccc2
• InChI: InChI=1S/C13H12O3/c14-13(15)8-9-16-12-7-3-5-10-4-1-2-6-11(10)12/h1-7H,8-9H2,(H,14,15)
• InChIKey: JPLBWCCELAOKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yloxy)propanoic acid
• IUPAC Traditional name: 3-(naphthalen-1-yloxy)propanoic acid
• Synonyms: 3-(1-naphthyloxy)propanoic acid

Database IDs

• MDL Number: MFCD00156915
• PubChem SID: 164311166
• PubChem CID: 85493

CALCULATED PROPERTIES

• Acid pKa: 4.5076013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4868186
• LogD (pH = 7.4): -0.28277704
• Log P: 2.5200474
• Molar Refractivity: 59.7554 cm^3
• Polarizability: 24.549112 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%