2-{[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]formamido}acetamide

• ChemBase ID: 33457
• Molecular Formular: C6H9N5O3
• Molecular Mass: 199.16736
• Monoisotopic Mass: 199.07053917
• SMILES: c1(nc(no1)CN)C(=O)NCC(=O)N
• Canonical SMILES: NCc1noc(n1)C(=O)NCC(=O)N
• InChI: InChI=1S/C6H9N5O3/c7-1-4-10-6(14-11-4)5(13)9-2-3(8)12/h1-2,7H2,(H2,8,12)(H,9,13)
• InChIKey: XCUMRZHXTCETJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]formamido}acetamide
• IUPAC Traditional name: 2-{[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]formamido}acetamide
• Synonyms: 3-(Aminomethyl)-N-(2-amino-2-oxoethyl)-1,2,4-oxadiazole-5-carboxamide

Database IDs

• MDL Number: MFCD12026801
• PubChem SID: 160996764
• PubChem CID: 25219216

CALCULATED PROPERTIES

• Acid pKa: 11.781345
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0975776
• LogD (pH = 7.4): -2.6522574
• Log P: -2.463942
• Molar Refractivity: 46.0173 cm^3
• Polarizability: 16.824274 Å^3
• Polar Surface Area: 137.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false