N-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-2-chloroacetamide

• ChemBase ID: 260714
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: c12cc(ccc1OCO2)OCCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCOc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12ClNO4/c12-6-11(14)13-3-4-15-8-1-2-9-10(5-8)17-7-16-9/h1-2,5H,3-4,6-7H2,(H,13,14)
• InChIKey: GJOGJWOEXITIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-2-chloroacetamide
• Synonyms: N-[2-(2H-1,3-benzodioxol-5-yloxy)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD16331254
• PubChem SID: 164316624
• PubChem CID: 50988916

CALCULATED PROPERTIES

• Acid pKa: 12.389677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99801457
• LogD (pH = 7.4): 0.9980107
• Log P: 0.9980146
• Molar Refractivity: 60.4349 cm^3
• Polarizability: 23.990337 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%