lithium(1+) ion 2-(1,3,4-oxadiazol-2-yl)acetate

• ChemBase ID: 237203
• Molecular Formular: C4H3LiN2O3
• Molecular Mass: 134.01922
• Monoisotopic Mass: 134.03037152
• SMILES: n1ncoc1CC(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)Cc1nnco1.[Li+]
• InChI: InChI=1S/C4H4N2O3.Li/c7-4(8)1-3-6-5-2-9-3;/h2H,1H2,(H,7,8);/q;+1/p-1
• InChIKey: KSJUXYIVRHAMJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-(1,3,4-oxadiazol-2-yl)acetate
• IUPAC Traditional name: lithium(1+) ion 2-(1,3,4-oxadiazol-2-yl)acetate
• Synonyms: lithium(1+) ion 2-(1,3,4-oxadiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD22369908
• PubChem SID: 164293113
• PubChem CID: 71755886

CALCULATED PROPERTIES

• Acid pKa: 2.9923406
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4995775
• LogD (pH = 7.4): -4.505516
• Log P: -1.0300213
• Molar Refractivity: 38.6055 cm^3
• Polarizability: 9.799055 Å^3
• Polar Surface Area: 79.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): -5.974

Product Information

• Purity: 95%