N-(6-acetyl-2H-1,3-benzodioxol-5-yl)-2-chloroacetamide

• ChemBase ID: 239174
• Molecular Formular: C11H10ClNO4
• Molecular Mass: 255.6544
• Monoisotopic Mass: 255.02983549
• SMILES: c1(c(cc2c(c1)OCO2)C(=O)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2OCOc2cc1C(=O)C
• InChI: InChI=1S/C11H10ClNO4/c1-6(14)7-2-9-10(17-5-16-9)3-8(7)13-11(15)4-12/h2-3H,4-5H2,1H3,(H,13,15)
• InChIKey: VFZJXKHAFWSVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85590-94-9
• MDL Number: MFCD00246048
• PubChem SID: 164295084
• PubChem CID: 926572

CALCULATED PROPERTIES

• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.26744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.579181
• LogD (pH = 7.4): 1.5791754
• Log P: 1.579181
• Molar Refractivity: 61.8439 cm^3
• Polarizability: 23.372274 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.704

Product Information

• Purity: 95%