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

• ChemBase ID: 804226
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: NCc1oc(nn1)C(C)C
• Canonical SMILES: NCc1nnc(o1)C(C)C
• InChI: InChI=1S/C6H11N3O/c1-4(2)6-9-8-5(3-7)10-6/h4H,3,7H2,1-2H3
• InChIKey: KTXRZBSLXOWMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.153071
• LogD (pH = 7.4): -0.6856271
• Log P: -0.4797927
• Molar Refractivity: 38.4261 cm^3
• Polarizability: 14.278256 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%