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

• ChemBase ID: 236409
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(nnc(o1)CCC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C10H9N3O3/c14-9(15)4-3-8-12-13-10(16-8)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: KMYLTZJABUXLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11107681
• PubChem SID: 164292319
• PubChem CID: 28344865

CALCULATED PROPERTIES

• Acid pKa: 4.3219094
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7434514
• LogD (pH = 7.4): -3.407397
• Log P: -0.7493129
• Molar Refractivity: 65.2623 cm^3
• Polarizability: 20.932682 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.076

Product Information

• Purity: 95%