2-(naphthalen-2-yloxy)propanoic acid

• ChemBase ID: 25678
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: C(=O)(C(Oc1cc2c(cc1)cccc2)C)O
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C13H12O3/c1-9(13(14)15)16-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,14,15)
• InChIKey: HMIVVAPMRQMNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10470-82-3
• MDL Number: MFCD02066247
• PubChem SID: 160988985
• PubChem CID: 92236

CALCULATED PROPERTIES

• Acid pKa: 4.0272193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3684318
• LogD (pH = 7.4): -0.2914511
• Log P: 2.8517988
• Molar Refractivity: 59.5499 cm^3
• Polarizability: 24.544779 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false