3-(4-aminophenyl)-5-methoxy-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 796011
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: o1c(=O)n(nc1OC)c1ccc(cc1)N
• Canonical SMILES: COc1oc(=O)n(n1)c1ccc(cc1)N
• InChI: InChI=1S/C9H9N3O3/c1-14-8-11-12(9(13)15-8)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3
• InChIKey: GYGWEMDUPYNZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-5-methoxy-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 3-(4-aminophenyl)-5-methoxy-1,3,4-oxadiazol-2-one
• Synonyms: 3-(4-aminophenyl)-5-methoxy-1,3,4-oxadiazol-2(3H)-one

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4455206
• LogD (pH = 7.4): 1.4463578
• Log P: 1.4463686
• Molar Refractivity: 52.483 cm^3
• Polarizability: 19.643099 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%