ethyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate

• ChemBase ID: 244904
• Molecular Formular: C8H12N2O4
• Molecular Mass: 200.19188
• Monoisotopic Mass: 200.07970687
• SMILES: n1c(onc1COC)CC(=O)OCC
• Canonical SMILES: COCc1noc(n1)CC(=O)OCC
• InChI: InChI=1S/C8H12N2O4/c1-3-13-8(11)4-7-9-6(5-12-2)10-14-7/h3-5H2,1-2H3
• InChIKey: UJASMWQHBCFWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
• Synonyms: ethyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate

Database IDs

• MDL Number: MFCD21935331
• PubChem SID: 164300814
• PubChem CID: 71683268

CALCULATED PROPERTIES

• Acid pKa: 18.12546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55219626
• LogD (pH = 7.4): 0.55219626
• Log P: 0.55219626
• Molar Refractivity: 48.0544 cm^3
• Polarizability: 18.11513 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.501

Product Information

• Purity: 95%