2-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide

• ChemBase ID: 229386
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(oc(nn1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H8ClN3O2/c11-6-8(15)12-10-14-13-9(16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,14,15)
• InChIKey: UJFXQIOIPBNGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-phenyl-[1,3,4]oxadiazol-2-yl)-acetamide

Database IDs

• CAS Number: 7659-20-3
• MDL Number: MFCD01710644
• PubChem SID: 164285296
• PubChem CID: 2386060

CALCULATED PROPERTIES

• Acid pKa: 9.630936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4387294
• LogD (pH = 7.4): 1.4363427
• Log P: 1.4387599
• Molar Refractivity: 71.1747 cm^3
• Polarizability: 22.495413 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%