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

• ChemBase ID: 101435
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(oc(n1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-12-13-10(16-7)8-3-5-9(6-4-8)11(14)15-2/h3-6H,1-2H3
• InChIKey: VDLCZLXZHGXCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 201050-72-8
• MDL Number: MFCD00491621
• PubChem SID: 162086775
• PubChem CID: 15311786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1059973
• LogD (pH = 7.4): 1.1059974
• Log P: 1.1059974
• Molar Refractivity: 68.5512 cm^3
• Polarizability: 21.926573 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%