3-(2-aminopropan-2-yl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 286257
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1c(onc1C(N)(C)C)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)C(N)(C)C
• InChI: InChI=1S/C6H10N4O2/c1-6(2,8)5-9-4(3(7)11)12-10-5/h8H2,1-2H3,(H2,7,11)
• InChIKey: YYMPVUCUGGRPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375442
• PubChem SID: 180671788
• PubChem CID: 71865495

CALCULATED PROPERTIES

• Acid pKa: 11.136262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7278132
• LogD (pH = 7.4): -1.0627085
• Log P: -0.6383579
• Molar Refractivity: 42.421 cm^3
• Polarizability: 15.473163 Å^3
• Polar Surface Area: 108.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -1.237

Product Information

• Purity: 95%