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

• ChemBase ID: 312400
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1c(noc1CCCC(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C11H11N3O3/c15-10(16)3-1-2-9-13-11(14-17-9)8-4-6-12-7-5-8/h4-7H,1-3H2,(H,15,16)
• InChIKey: HCXVPHGFBMYWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 439108-10-8
• MDL Number: MFCD00098189

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.037921906
• LogD (pH = 7.4): -1.7536187
• Log P: 1.149172
• Molar Refractivity: 69.8633 cm^3
• Polarizability: 22.756655 Å^3
• Polar Surface Area: 89.11 Å^2