(2H3)methyl (2S)-2-[6-(2H3)methoxynaphthalen-2-yl]propanoate

• ChemBase ID: 174994
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1cc(cc2c1cc(cc2)[C@@H](C(=O)OC)C)OC
• Canonical SMILES: COC(=O)[C@H](c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3/t10-/m0/s1
• InChIKey: ZFYFBPCRUQZGJE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl (2S)-2-[6-(^2H₃)methoxynaphthalen-2-yl]propanoate
• IUPAC Traditional name: (^2H₃)methyl (2S)-2-[6-(^2H₃)methoxynaphthalen-2-yl]propanoate
• Synonyms: (αS)-6-(Methoxy-d3)-α-(methyl-d3)-2-naphthaleneacetic Acid Methyl Ester; (S)-6-(Methoxy-d3)-α-(methyl-d3)-2-naphthaleneacetic Acid Methyl Ester; (+)-Naproxen-d6 Methyl Ester; (S)-Naproxen-d6 Methyl Ester; Methyl-d3 (S)-2-[6-(Methoxy-d3)naphthalen-2-yl]propanoate; Naproxen-d3 Methyl Ester; (S)-Naproxen-d6 Methyl Ester

Database IDs

• PubChem SID: 164230904
• PubChem CID: 24795900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.13168
• LogD (pH = 7.4): 3.13168
• Log P: 3.13168
• Molar Refractivity: 69.6226 cm^3
• Polarizability: 28.493761 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N377552

Naproxen (N377520) methyl derivative. Naproxen impurity.

REFERENCES

• Haddock, R., et al.: Xenobiotica, 14, 327 (1984)
• Jeremy, J., et al.: Drugs, 40, 53 (1984)
• Wadhwa, L., et al.: Int. J. Pharm., 118, 31 (1984)