methyl 2-(2H-1,3-benzodioxol-5-yl)acetate

• ChemBase ID: 53448
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c12c(OCO1)ccc(c2)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O4/c1-12-10(11)5-7-2-3-8-9(4-7)14-6-13-8/h2-4H,5-6H2,1H3
• InChIKey: HEMYXNDMAAOTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2H-1,3-benzodioxol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2H-1,3-benzodioxol-5-yl)acetate
• Synonyms: Methyl 2-(2H-1,3-benzodioxol-5-yl)acetate; [3,4-(Methylenedioxy)phenyl]acetic Acid Methyl Ester; Methyl (3,4-Methylenedioxyphenyl)acetate; Methyl 1,3-Benzodioxole-5-acetate; Methyl 4,5-(Methylenedioxy)phenylacetate; NSC 105308; 1,3-Benzodioxole-5-acetic Acid Methyl Ester

Database IDs

• CAS Number: 326-59-0
• MDL Number: MFCD08753503
• PubChem SID: 162058211
• PubChem CID: 266588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3801216
• LogD (pH = 7.4): 1.3801216
• Log P: 1.3801216
• Molar Refractivity: 47.9016 cm^3
• Polarizability: 19.12265 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - B203480

Reagent used to prepare pharmaceutically active Benzodioxole derivatives.

REFERENCES

• Elger, B., et al.: ChemMedChem., 1, 1142 (2006)
• Kumar, V., et al.: Bioorg. Med. Chem. Lett., 18, 3667 (2006)
• Micale, N., et al.: Bioorg. Med. Chem., 17, 6505 (2006)