3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride

• ChemBase ID: 62940
• Molecular Formular: C4H7ClN4O2
• Molecular Mass: 178.57698
• Monoisotopic Mass: 178.02575316
• SMILES: c1(nc(no1)CN)C(=O)N.Cl
• Canonical SMILES: NCc1noc(n1)C(=O)N.Cl
• InChI: InChI=1S/C4H6N4O2.ClH/c5-1-2-7-4(3(6)9)10-8-2;/h1,5H2,(H2,6,9);1H
• InChIKey: RKEDXQOFNBFPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide hydrochloride
• Synonyms: 3-Aminomethyl-[1,2,4]oxadiazole-5-carboxylic acid amide hydrochloride

Database IDs

• MDL Number: MFCD21606191
• PubChem SID: 162028679
• PubChem CID: 53433747

CALCULATED PROPERTIES

• Acid pKa: 11.143703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0658872
• LogD (pH = 7.4): -1.6203089
• Log P: -1.4317956
• Molar Refractivity: 33.2138 cm^3
• Polarizability: 11.863832 Å^3
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false