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

• ChemBase ID: 17756
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(c2cccnc2)nc(on1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C11H11N3O3/c15-10(16)5-1-4-9-13-11(14-17-9)8-3-2-6-12-7-8/h2-3,6-7H,1,4-5H2,(H,15,16)
• InChIKey: YRXOIZROPWIKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878437-11-7
• MDL Number: MFCD07186540
• PubChem SID: 160981063
• PubChem CID: 3164327

CALCULATED PROPERTIES

• Acid pKa: 4.3908753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0019594533
• LogD (pH = 7.4): -1.7176708
• Log P: 0.9309441
• Molar Refractivity: 69.8633 cm^3
• Polarizability: 22.758127 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