3-(chloromethyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 57504
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: n1c(nc(o1)C(=O)N)CCl
• Canonical SMILES: ClCc1noc(n1)C(=O)N
• InChI: InChI=1S/C4H4ClN3O2/c5-1-2-7-4(3(6)9)10-8-2/h1H2,(H2,6,9)
• InChIKey: ZAHDMVGCVZWQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-(Chloromethyl)-1,2,4-oxadiazole-5-carboxamide

Database IDs

• CAS Number: 25977-21-3
• MDL Number: MFCD12198482
• PubChem SID: 162062267
• PubChem CID: 44141742

CALCULATED PROPERTIES

• Acid pKa: 11.142774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.054877456
• LogD (pH = 7.4): 0.05482713
• Log P: 0.0548781
• Molar Refractivity: 34.6073 cm^3
• Polarizability: 12.307084 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false