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

• ChemBase ID: 17170
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(c2cccnc2)nc(on1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C10H9N3O3/c14-9(15)4-3-8-12-10(13-16-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: XFXBCTUNCOJZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876716-11-9
• MDL Number: MFCD07186410
• PubChem SID: 160980477
• PubChem CID: 3159643

CALCULATED PROPERTIES

• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3416154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5500535
• LogD (pH = 7.4): -2.228498
• Log P: 0.4142296
• Molar Refractivity: 65.2623 cm^3
• Polarizability: 20.931276 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.28

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%