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

• ChemBase ID: 50079
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1c(noc1CC(=O)O)c1ncccc1
• Canonical SMILES: OC(=O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C9H7N3O3/c13-8(14)5-7-11-9(12-15-7)6-3-1-2-4-10-6/h1-4H,5H2,(H,13,14)
• InChIKey: NBRKUXPVMUVSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06808696
• PubChem SID: 162054842
• PubChem CID: 22396152

CALCULATED PROPERTIES

• Acid pKa: 3.9380772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22432742
• LogD (pH = 7.4): -1.8754846
• Log P: 1.3453012
• Molar Refractivity: 60.3411 cm^3
• Polarizability: 19.11463 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false