N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloroacetamide

• ChemBase ID: 27054
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10ClNO3/c11-4-10(13)12-5-7-1-2-8-9(3-7)15-6-14-8/h1-3H,4-6H2,(H,12,13)
• InChIKey: PLXGAUGZSOPIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloroacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloroacetamide
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)-2-chloroacetamide

Database IDs

• CAS Number: 40023-03-8
• MDL Number: MFCD02317455
• PubChem SID: 160990361
• PubChem CID: 736835

CALCULATED PROPERTIES

• Acid pKa: 12.360672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.078438
• LogD (pH = 7.4): 1.0784339
• Log P: 1.0784382
• Molar Refractivity: 54.4953 cm^3
• Polarizability: 21.431221 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.464

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%