methyl 4-(oxiran-2-ylmethoxy)benzoate

• ChemBase ID: 120602
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(C1)COc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C11H12O4/c1-13-11(12)8-2-4-9(5-3-8)14-6-10-7-15-10/h2-5,10H,6-7H2,1H3
• InChIKey: GVMPCQYYYYFGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(oxiran-2-ylmethoxy)benzoate
• IUPAC Traditional name: methyl 4-(oxiran-2-ylmethoxy)benzoate
• Synonyms: methyl 4-(oxiran-2-ylmethoxy)benzoate; Methyl 4-(2,3-Epoxypropoxy)benzoate; 4-(2-Oxiranylmethoxy)benzoic Acid Methyl Ester

Database IDs

• CAS Number: 5535-03-5
• PubChem SID: 162214955
• PubChem CID: 2771933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6603181
• LogD (pH = 7.4): 1.6603181
• Log P: 1.6603181
• Molar Refractivity: 53.2912 cm^3
• Polarizability: 20.94474 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - O847040

Intermediate in the production of tyrosinase-inhibitors used in skin lightening cosmetics

REFERENCES

• O'Donnell, J., et al.: J. Pharm. Sci., 68, 1236 (1979)
• Kumar, S., et al.: Med. Chem. Res., 13, 518 (1979)