3-(propan-2-yl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 58289
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(noc1N)C(C)C
• Canonical SMILES: Nc1onc(n1)C(C)C
• InChI: InChI=1S/C5H9N3O/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8)
• InChIKey: XCRHDTCJNXTHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: 3-isopropyl-1,2,4-oxadiazol-5-amine
• Synonyms: 3-Isopropyl-1,2,4-oxadiazol-5-amine; 3-(propan-2-yl)-1,2,4-oxadiazol-5-amine

Database IDs

• CAS Number: 3874-89-3
• MDL Number: MFCD11847816
• PubChem SID: 162063052
• PubChem CID: 21138953

CALCULATED PROPERTIES

• Acid pKa: 11.823939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3983679
• LogD (pH = 7.4): 1.3983574
• Log P: 1.3983731
• Molar Refractivity: 34.6736 cm^3
• Polarizability: 12.085517 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.67

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%