[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase ID: 306599
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(noc1CN)C(C)C
• Canonical SMILES: NCc1onc(n1)C(C)C
• InChI: InChI=1S/C6H11N3O/c1-4(2)6-8-5(3-7)10-9-6/h4H,3,7H2,1-2H3
• InChIKey: PEPBWGGISBCQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methanamine
• Synonyms: 1-(3-isopropyl-1,2,4-oxadiazol-5-yl)methanamine; (3-ISOPROPYL-1,2,4-OXADIAZOL-5-YL)METHYLAMINE

Database IDs

• CAS Number: 936940-67-9
• MDL Number: MFCD09971149

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8287548
• LogD (pH = 7.4): 0.606995
• Log P: 0.78977793
• Molar Refractivity: 38.3003 cm^3
• Polarizability: 14.278079 Å^3
• Polar Surface Area: 64.94 Å^2

PROPERTIES

Product Information

• Purity: 98%