2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide

• ChemBase ID: 286673
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: n1c(noc1CCl)CC(=O)NC
• Canonical SMILES: CNC(=O)Cc1noc(n1)CCl
• InChI: InChI=1S/C6H8ClN3O2/c1-8-5(11)2-4-9-6(3-7)12-10-4/h2-3H2,1H3,(H,8,11)
• InChIKey: VPJBFWRJDXFXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide
• Synonyms: 2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-methylacetamide

Database IDs

• MDL Number: MFCD22056520
• PubChem SID: 180672204
• PubChem CID: 73994912

CALCULATED PROPERTIES

• Acid pKa: 13.683469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36695278
• LogD (pH = 7.4): 0.36695257
• Log P: 0.36695278
• Molar Refractivity: 43.5554 cm^3
• Polarizability: 16.064005 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -1.396

Product Information

• Purity: 95%