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

• ChemBase ID: 17757
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(c2ccccn2)nc(on1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C11H11N3O3/c15-10(16)6-3-5-9-13-11(14-17-9)8-4-1-2-7-12-8/h1-2,4,7H,3,5-6H2,(H,15,16)
• InChIKey: BWRRWBIBNBVHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00098190
• PubChem SID: 160981064
• PubChem CID: 2806704

CALCULATED PROPERTIES

• Acid pKa: 4.157384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36884937
• LogD (pH = 7.4): -1.3536603
• Log P: 1.7283181
• Molar Refractivity: 69.4913 cm^3
• Polarizability: 22.765852 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false