methyl 3-(1,2,4-oxadiazol-3-ylmethoxy)benzoate

• ChemBase ID: 285529
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(noc1)COc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)OCc1nocn1
• InChI: InChI=1S/C11H10N2O4/c1-15-11(14)8-3-2-4-9(5-8)16-6-10-12-7-17-13-10/h2-5,7H,6H2,1H3
• InChIKey: OLXQXFQPTAUYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602540
• PubChem SID: 180671060
• PubChem CID: 72159163

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8193821
• LogD (pH = 7.4): 1.8193821
• Log P: 1.8193821
• Molar Refractivity: 59.2859 cm^3
• Polarizability: 22.06638 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%