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

• ChemBase ID: 53665
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: o1c(nnc1O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(o1)O
• InChI: InChI=1S/C11H12N2O5/c1-15-7-4-6(10-12-13-11(14)18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H,13,14)
• InChIKey: NOAMAHAIBKUAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63698-53-3
• MDL Number: MFCD04582334
• PubChem SID: 162058428
• PubChem CID: 330197

CALCULATED PROPERTIES

• Acid pKa: 3.951188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20256473
• LogD (pH = 7.4): -0.36695227
• Log P: 0.8871267
• Molar Refractivity: 72.929 cm^3
• Polarizability: 23.98732 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%