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

• ChemBase ID: 17169
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(c2ccncc2)nc(on1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C10H9N3O3/c14-9(15)2-1-8-12-10(13-16-8)7-3-5-11-6-4-7/h3-6H,1-2H2,(H,14,15)
• InChIKey: QQAOPUYDACUNLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 328083-96-1
• MDL Number: MFCD06409215
• PubChem SID: 160980476
• PubChem CID: 3159642

CALCULATED PROPERTIES

• Acid pKa: 4.137043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5063698
• LogD (pH = 7.4): -2.207569
• Log P: 0.72274977
• Molar Refractivity: 65.2623 cm^3
• Polarizability: 20.929817 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%