3-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

• ChemBase ID: 57783
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(nc(on1)CCC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C10H9N3O3/c14-9(15)5-4-8-12-10(13-16-8)7-3-1-2-6-11-7/h1-3,6H,4-5H2,(H,14,15)
• InChIKey: SMLZSTCHCICYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
• Synonyms: 3-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)propanoic acid; 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid; 3-(3-Pyridin-2-yl-1,2,4-oxadiazol-5-yl)-propanoic acid

Database IDs

• MDL Number: MFCD00098188
• PubChem SID: 162062546
• PubChem CID: 3164328

CALCULATED PROPERTIES

• Acid pKa: 4.1209297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08610834
• LogD (pH = 7.4): -1.7987179
• Log P: 1.3080789
• Molar Refractivity: 64.8903 cm^3
• Polarizability: 20.93894 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -0.07

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%