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

• ChemBase ID: 261175
• Molecular Formular: C5H6ClN3O2
• Molecular Mass: 175.57304
• Monoisotopic Mass: 175.01485413
• SMILES: n1c(NC(=O)CCl)onc1C
• Canonical SMILES: Cc1nc(on1)NC(=O)CCl
• InChI: InChI=1S/C5H6ClN3O2/c1-3-7-5(11-9-3)8-4(10)2-6/h2H2,1H3,(H,7,8,9,10)
• InChIKey: RINLFGPEMHFXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912809
• PubChem SID: 164317085
• PubChem CID: 45791727

CALCULATED PROPERTIES

• Acid pKa: 9.537045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9007092
• LogD (pH = 7.4): 0.89770144
• Log P: 0.9007477
• Molar Refractivity: 40.388 cm^3
• Polarizability: 14.1961355 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.505

Product Information

• Purity: 95%