sodium 2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]acetate

• ChemBase ID: 285667
• Molecular Formular: C9H6N3NaO3
• Molecular Mass: 227.15201
• Monoisotopic Mass: 227.03068535
• SMILES: n1c(noc1CC(=O)[O-])c1cnccc1.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1onc(n1)c1cccnc1.[Na+]
• InChI: InChI=1S/C9H7N3O3.Na/c13-8(14)4-7-11-9(12-15-7)6-2-1-3-10-5-6;/h1-3,5H,4H2,(H,13,14);/q;+1/p-1
• InChIKey: OYYWSOKSZSXSFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056469
• PubChem SID: 180671198
• PubChem CID: 72114073

CALCULATED PROPERTIES

• Acid pKa: 3.2161427
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6811781
• LogD (pH = 7.4): -2.2939808
• Log P: 0.33679265
• Molar Refractivity: 71.5502 cm^3
• Polarizability: 18.992397 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.379

Product Information

• Purity: 95%