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

• ChemBase ID: 257329
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1c(noc1CCCC(=O)O)CC
• Canonical SMILES: CCc1nc(on1)CCCC(=O)O
• InChI: InChI=1S/C8H12N2O3/c1-2-6-9-7(13-10-6)4-3-5-8(11)12/h2-5H2,1H3,(H,11,12)
• InChIKey: XJGAWYPJAQTIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoic acid
• IUPAC Traditional name: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoic acid
• Synonyms: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanoic acid

Database IDs

• MDL Number: MFCD12087067
• PubChem SID: 164313239
• PubChem CID: 29078385

CALCULATED PROPERTIES

• Acid pKa: 4.085029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.047873586
• LogD (pH = 7.4): -1.7499788
• Log P: 1.3806025
• Molar Refractivity: 45.8604 cm^3
• Polarizability: 17.04999 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.202

Product Information

• Purity: 95%