N-(2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 111995
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: CC(=O)Nc1ccc2OCOc2c1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H9NO3/c1-6(11)10-7-2-3-8-9(4-7)13-5-12-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: CGLCDOZYDURWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: 3',4-METHYLENEDIOXYACETANILIDE

Database IDs

• CAS Number: 13067-19-1
• PubChem SID: 162096761
• PubChem CID: 98688

CALCULATED PROPERTIES

• Acid pKa: 14.396192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83418965
• LogD (pH = 7.4): 0.8341896
• Log P: 0.83418965
• Molar Refractivity: 46.6879 cm^3
• Polarizability: 17.707335 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222108

MP Biomedicals Rare Chemical collection