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

• ChemBase ID: 253659
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1c(noc1CCC(=O)O)CCC
• Canonical SMILES: CCCc1noc(n1)CCC(=O)O
• InChI: InChI=1S/C8H12N2O3/c1-2-3-6-9-7(13-10-6)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
• InChIKey: SICRYCCWGXBHIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09383893
• PubChem SID: 164309569
• PubChem CID: 16227959

CALCULATED PROPERTIES

• Acid pKa: 4.0779457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05464919
• LogD (pH = 7.4): -1.7545928
• Log P: 1.3806025
• Molar Refractivity: 45.8604 cm^3
• Polarizability: 17.049929 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%