methyl 2-[6-(4-nitrobenzoyl)-2H-1,3-benzodioxol-5-yl]acetate

• ChemBase ID: 175196
• Molecular Formular: C17H13NO7
• Molecular Mass: 343.28762
• Monoisotopic Mass: 343.06920176
• SMILES: c1c(c(cc2c1OCO2)CC(=O)OC)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)Cc1cc2OCOc2cc1C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H13NO7/c1-23-16(19)7-11-6-14-15(25-9-24-14)8-13(11)17(20)10-2-4-12(5-3-10)18(21)22/h2-6,8H,7,9H2,1H3
• InChIKey: XAIMYQGVNXSMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[6-(4-nitrobenzoyl)-2H-1,3-benzodioxol-5-yl]acetate
• IUPAC Traditional name: methyl 2-[6-(4-nitrobenzoyl)-2H-1,3-benzodioxol-5-yl]acetate
• Synonyms: Methyl 4,5-Methylenedioxy-2-(4-nitrobenzoyl) Phenyl Acetate; 6-(4-Nitrobenzoyl)-1,3-benzodioxole-5-acetic Acid Methyl Ester

Database IDs

• CAS Number: 197369-14-5
• PubChem SID: 164231106
• PubChem CID: 404213

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7794588
• LogD (pH = 7.4): 2.7794588
• Log P: 2.7794588
• Molar Refractivity: 85.8018 cm^3
• Polarizability: 32.69882 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493600

Reagent used to prepare pharmaceutically active Benzodioxole derivatives.

REFERENCES

• Micale, N., et al.: J. Med. Chem., 45, 4433 (2002)
• Micale, N., et al.: Bioorg. Med. Chemi., 17, 6505 (2002)