methyl 5-methyl-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 289284
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: COC(=O)c1nnc(C)o1
• Canonical SMILES: COC(=O)c1nnc(o1)C
• InChI: InChI=1S/C5H6N2O3/c1-3-6-7-4(10-3)5(8)9-2/h1-2H3
• InChIKey: CTSJDHGAPMBMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• Synonyms: Methyl 5-methyl-1,3,4-oxadiazole-2-carboxylate

Database IDs

• CAS Number: 37641-35-3
• MDL Number: MFCD20921990
• PubChem SID: 180674815
• PubChem CID: 22099250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5412279
• LogD (pH = 7.4): -0.5412279
• Log P: -0.74122787
• Molar Refractivity: 32.9268 cm^3
• Polarizability: 11.853507 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%