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

• ChemBase ID: 92196
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(c2ccccc2C(=O)OC)onc1C
• Canonical SMILES: COC(=O)c1ccccc1c1onc(n1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-12-10(16-13-7)8-5-3-4-6-9(8)11(14)15-2/h3-6H,1-2H3
• InChIKey: AMHURQVRFDDGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
• IUPAC Traditional name: methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
• Synonyms: methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate; Methyl 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate 95%

Database IDs

• CAS Number: 828289-14-0; 898289-14-0
• MDL Number: MFCD08690280
• PubChem SID: 162078894
• PubChem CID: 18525835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4124484
• LogD (pH = 7.4): 2.4124484
• Log P: 2.4124484
• Molar Refractivity: 68.4254 cm^3
• Polarizability: 21.931496 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%