3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoic acid

• ChemBase ID: 30927
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1c(noc1CCC(=O)O)CC
• Canonical SMILES: CCc1nc(on1)CCC(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-2-5-8-6(12-9-5)3-4-7(10)11/h2-4H2,1H3,(H,10,11)
• InChIKey: PWGZQPCRFOELNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoic acid
• Synonyms: 3-(3-Ethyl-[1,2,4]oxadiazol-5-yl)-propionic acid

Database IDs

• MDL Number: MFCD11048464
• PubChem SID: 160994234
• PubChem CID: 25775423

CALCULATED PROPERTIES

• Acid pKa: 3.9043095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6418404
• LogD (pH = 7.4): -2.279463
• Log P: 0.96036327
• Molar Refractivity: 41.2594 cm^3
• Polarizability: 15.2379265 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false