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

• ChemBase ID: 245485
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(onc1N)C(C)C
• Canonical SMILES: CC(c1onc(n1)N)C
• InChI: InChI=1S/C5H9N3O/c1-3(2)4-7-5(6)8-9-4/h3H,1-2H3,(H2,6,8)
• InChIKey: CVNFBRSKRMWWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868696-41-7
• MDL Number: MFCD11847811
• PubChem SID: 164301395
• PubChem CID: 51072247

CALCULATED PROPERTIES

• Acid pKa: 13.451491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86771625
• LogD (pH = 7.4): 0.8677181
• Log P: 0.8677185
• Molar Refractivity: 34.9626 cm^3
• Polarizability: 12.084982 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%