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

• ChemBase ID: 273872
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(nnc(o1)CCC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1ccccn1
• InChI: InChI=1S/C10H9N3O3/c14-9(15)5-4-8-12-13-10(16-8)7-3-1-2-6-11-7/h1-3,6H,4-5H2,(H,14,15)
• InChIKey: UZSDZFKFFIUXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107680
• PubChem SID: 164329782
• PubChem CID: 28344863

CALCULATED PROPERTIES

• Acid pKa: 4.1360364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.283842
• LogD (pH = 7.4): -2.9803836
• Log P: 0.09556117
• Molar Refractivity: 64.8903 cm^3
• Polarizability: 20.940235 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%