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

• ChemBase ID: 116206
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: o1c(nnc1N)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)N
• InChI: InChI=1S/C11H13N3O4/c1-15-7-4-6(10-13-14-11(12)18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,14)
• InChIKey: UKCTUJXIEPYWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01710626
• PubChem SID: 162101007
• PubChem CID: 12890260

CALCULATED PROPERTIES

• Acid pKa: 12.889266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.36176586
• LogD (pH = 7.4): 0.36176473
• Log P: 0.36176604
• Molar Refractivity: 75.6485 cm^3
• Polarizability: 24.479364 Å^3
• Polar Surface Area: 92.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.66

Product Information

• Purity: 95+%