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

• ChemBase ID: 804972
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: C(N)c1oc(nn1)c1cc(ccc1)C
• Canonical SMILES: NCc1nnc(o1)c1cccc(c1)C
• InChI: InChI=1S/C10H11N3O/c1-7-3-2-4-8(5-7)10-13-12-9(6-11)14-10/h2-5H,6,11H2,1H3
• InChIKey: SBMFZABAGWXGLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
• IUPAC Traditional name: [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
• Synonyms: 1-[5-(3-METHYLPHENYL)-1,3,4-OXADIAZOL-2-YL]METHANAMINE

CALCULATED PROPERTIES

• Polarizability: 20.844187 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9848816
• LogD (pH = 7.4): 0.4845987
• Log P: 0.69181204
• Molar Refractivity: 64.9268 cm^3

PROPERTIES

Product Information

• Purity: 98%