5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116256
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: o1c(nnc1N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(o1)N
• InChI: InChI=1S/C10H11N3O3/c1-14-7-4-3-6(5-8(7)15-2)9-12-13-10(11)16-9/h3-5H,1-2H3,(H2,11,13)
• InChIKey: OZWPUJJRZSGNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 60135-71-9
• MDL Number: MFCD00755404
• PubChem SID: 162102336
• PubChem CID: 356902

CALCULATED PROPERTIES

• Acid pKa: 12.938097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51943713
• LogD (pH = 7.4): 0.5194361
• Log P: 0.5194373
• Molar Refractivity: 69.1853 cm^3
• Polarizability: 21.928194 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Partition Coefficient: 1.92
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%; 95+%