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

• ChemBase ID: 78570
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: O(C(=O)c1ccc(cc1)c1nc(no1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-12-10(16-13-7)8-3-5-9(6-4-8)11(14)15-2/h3-6H,1-2H3
• InChIKey: PJYMNVKGDLTDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
• IUPAC Traditional name: methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
• Synonyms: methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate; Methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate 97+%

Database IDs

• CAS Number: 209912-44-7
• MDL Number: MFCD08690288
• PubChem SID: 162043333
• PubChem CID: 11096067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4124482
• LogD (pH = 7.4): 2.4124484
• Log P: 2.4124484
• Molar Refractivity: 68.4254 cm^3
• Polarizability: 21.92594 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%