methyl 2-(6-methoxynaphthalen-2-yl)acetate

• ChemBase ID: 173923
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1c(cc2c(c1)cc(cc2)CC(=O)OC)OC
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C14H14O3/c1-16-13-6-5-11-7-10(8-14(15)17-2)3-4-12(11)9-13/h3-7,9H,8H2,1-2H3
• InChIKey: NWIMPGMAVYLECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-methoxynaphthalen-2-yl)acetate
• IUPAC Traditional name: methyl 2-(6-methoxynaphthalen-2-yl)acetate
• Synonyms: 6-Methoxy-2-naphthaleneacetic Acid Methyl Ester; Methyl 6-Methoxy-2-naphthylacetate

Database IDs

• CAS Number: 23981-48-8
• PubChem SID: 164229833
• PubChem CID: 90324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5886936
• LogD (pH = 7.4): 2.5886936
• Log P: 2.5886936
• Molar Refractivity: 65.0481 cm^3
• Polarizability: 26.647596 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: Light-Yellow Solid
• Melting Point: 65-68°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M320485

A potential prodrug.

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)