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

• ChemBase ID: 77272
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(c2ccc(cc2)C(=O)OCC)nc(o1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C12H12N2O3/c1-3-16-12(15)10-6-4-9(5-7-10)11-13-8(2)17-14-11/h4-7H,3H2,1-2H3
• InChIKey: QGJFLYBPBMSNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 850375-01-8
• MDL Number: MFCD07368532
• PubChem SID: 162042145
• PubChem CID: 7127809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7622325
• LogD (pH = 7.4): 2.7622325
• Log P: 2.7622325
• Molar Refractivity: 73.2998 cm^3
• Polarizability: 23.75847 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103.2-103.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%