lithium(1+) ion 1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 19314
• Molecular Formular: C5H5LiN2O2
• Molecular Mass: 132.0464
• Monoisotopic Mass: 132.05110696
• SMILES: c1(n(ccn1)C)C(=O)[O-].[Li+]
• Canonical SMILES: [O-]C(=O)c1nccn1C.[Li+]
• InChI: InChI=1S/C5H6N2O2.Li/c1-7-3-2-6-4(7)5(8)9;/h2-3H,1H3,(H,8,9);/q;+1/p-1
• InChIKey: VDDMYAZKEZRYKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: lithium(1+) ion 1-methylimidazole-2-carboxylate
• Synonyms: 1-Methyl-1H-imidazole-2-carboxylic acid lithium salt

Database IDs

• MDL Number: MFCD03789111
• PubChem SID: 160982621
• PubChem CID: 23683339

CALCULATED PROPERTIES

• Acid pKa: -0.43741867
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2155033
• LogD (pH = 7.4): -1.9650394
• Log P: -1.188301
• Molar Refractivity: 41.48 cm^3
• Polarizability: 11.240414 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false