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

• ChemBase ID: 234914
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c12cc(C(NC(=O)CCl)C)ccc1OCO2
• Canonical SMILES: ClCC(=O)NC(c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C11H12ClNO3/c1-7(13-11(14)5-12)8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)
• InChIKey: FWWRYKFYHFHDRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357438
• PubChem SID: 164290824
• PubChem CID: 3554698

CALCULATED PROPERTIES

• Acid pKa: 11.477575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4950128
• LogD (pH = 7.4): 1.4949809
• Log P: 1.4950131
• Molar Refractivity: 58.9141 cm^3
• Polarizability: 23.255735 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%