methyl 3-(1,2,4-oxadiazol-5-yl)benzoate

• ChemBase ID: 278970
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(onc1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)c1ncno1
• InChI: InChI=1S/C10H8N2O3/c1-14-10(13)8-4-2-3-7(5-8)9-11-6-12-15-9/h2-6H,1H3
• InChIKey: FRKKBTPPVMUYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,2,4-oxadiazol-5-yl)benzoate
• IUPAC Traditional name: methyl 3-(1,2,4-oxadiazol-5-yl)benzoate
• Synonyms: methyl 3-(1,2,4-oxadiazol-5-yl)benzoate

Database IDs

• MDL Number: MFCD20233561
• PubChem SID: 164334880
• PubChem CID: 54595065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6795188
• LogD (pH = 7.4): 1.6795188
• Log P: 1.6795188
• Molar Refractivity: 63.801 cm^3
• Polarizability: 20.169441 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%