N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide

• ChemBase ID: 249072
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(cc2c(cc1C)OCO2)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C10H11NO3/c1-6-3-9-10(14-5-13-9)4-8(6)11-7(2)12/h3-4H,5H2,1-2H3,(H,11,12)
• InChIKey: AQEGZDFRJZQYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide

Database IDs

• PubChem SID: 164304982
• PubChem CID: 71758655

CALCULATED PROPERTIES

• Acid pKa: 14.523404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3476111
• LogD (pH = 7.4): 1.347611
• Log P: 1.3476111
• Molar Refractivity: 51.7291 cm^3
• Polarizability: 19.464483 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%