methyl 2-(6-methoxynaphthalen-2-yl)(3,3,3-2H3)propanoate

• ChemBase ID: 174989
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1cc(cc2c1cc(cc2)C(C(=O)OC)C)OC
• Canonical SMILES: COC(=O)C(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
• InChIKey: ZFYFBPCRUQZGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-methoxynaphthalen-2-yl)(3,3,3-^2H₃)propanoate
• IUPAC Traditional name: methyl 2-(6-methoxynaphthalen-2-yl)(3,3,3-^2H₃)propanoate
• Synonyms: rac 6-Methoxy-α-methyl-d3-2-naphthaleneacetic Acid Methyl Ester; rac Naproxen-d3 Methyl Ester

Database IDs

• CAS Number: 1189511-76-9
• PubChem SID: 164230899
• PubChem CID: 45040001

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: 28.493118 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - N377537

Labelled Naproxen methyl derivative.

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)