2-methoxy-2-(naphthalen-2-yl)propanoic acid

• ChemBase ID: 797709
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: C(=O)(C(C)(c1ccc2c(cccc2)c1)OC)O
• Canonical SMILES: COC(c1ccc2c(c1)cccc2)(C(=O)O)C
• InChI: InChI=1S/C14H14O3/c1-14(17-2,13(15)16)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H,15,16)
• InChIKey: PATHKUFURGNLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-(naphthalen-2-yl)propanoic acid
• IUPAC Traditional name: 2-methoxy-2-(naphthalen-2-yl)propanoic acid
• Synonyms: 2-Methoxy-2-naphthalen-2-yl-propionic acid

Database IDs

• CAS Number: 63049-37-6

CALCULATED PROPERTIES

• Acid pKa: 4.091945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5397726
• LogD (pH = 7.4): -0.14278023
• Log P: 2.9612048
• Molar Refractivity: 64.6185 cm^3
• Polarizability: 26.399466 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%