(2S)-2-methoxy-2-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 797708
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: C(=O)([C@](C)(c1c2ccccc2ccc1)OC)O
• Canonical SMILES: CO[C@@](c1cccc2c1cccc2)(C(=O)O)C
• InChI: InChI=1S/C14H14O3/c1-14(17-2,13(15)16)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3,(H,15,16)/t14-/m0/s1
• InChIKey: YVWMPILNFZOQSZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxy-2-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-methoxy-2-(naphthalen-1-yl)propanoic acid
• Synonyms: (S)-2-Methoxy-2-naphthalen-1-yl-propionic acid

Database IDs

• CAS Number: 102691-93-0

CALCULATED PROPERTIES

• Acid pKa: 4.1086864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5557492
• LogD (pH = 7.4): -0.13225383
• Log P: 2.9612048
• Molar Refractivity: 64.6185 cm^3
• Polarizability: 26.400944 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%