3-ethyl-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase ID: 33601
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(nc(no1)CC)C(=O)O
• Canonical SMILES: CCc1noc(n1)C(=O)O
• InChI: InChI=1S/C5H6N2O3/c1-2-3-6-4(5(8)9)10-7-3/h2H2,1H3,(H,8,9)
• InChIKey: KVNQOXNACAXNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-Ethyl-1,2,4-oxadiazole-5-carboxylic acid

Database IDs

• CAS Number: 944906-35-8
• MDL Number: MFCD10000819
• PubChem SID: 160996908
• PubChem CID: 25219300

CALCULATED PROPERTIES

• Acid pKa: 2.5271804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9584492
• LogD (pH = 7.4): -2.6477444
• Log P: 0.9210977
• Molar Refractivity: 32.6588 cm^3
• Polarizability: 11.63036 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%