2-chloro-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethan-1-one

• ChemBase ID: 280129
• Molecular Formular: C13H13ClN2O5
• Molecular Mass: 312.70572
• Monoisotopic Mass: 312.05129921
• SMILES: c1(oc(nn1)c1cc(c(c(c1)OC)OC)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nnc(o1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C13H13ClN2O5/c1-18-9-4-7(5-10(19-2)11(9)20-3)12-15-16-13(21-12)8(17)6-14/h4-5H,6H2,1-3H3
• InChIKey: HQHCBUSFLNNHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
• Synonyms: 2-chloro-1-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone

Database IDs

• MDL Number: MFCD09040725
• PubChem SID: 180665660
• PubChem CID: 16228771

CALCULATED PROPERTIES

• Acid pKa: 11.979966
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.97897804
• LogD (pH = 7.4): 0.97896683
• Log P: 0.9789782
• Molar Refractivity: 86.108 cm^3
• Polarizability: 28.9994 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.371

Product Information

• Purity: 95%