sodium 1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 265625
• Molecular Formular: C5H5N2NaO2
• Molecular Mass: 148.09517
• Monoisotopic Mass: 148.02487169
• SMILES: c1(n(ccn1)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nccn1C.[Na+]
• InChI: InChI=1S/C5H6N2O2.Na/c1-7-3-2-6-4(7)5(8)9;/h2-3H,1H3,(H,8,9);/q;+1/p-1
• InChIKey: NAAFQMRZCRPVRD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: sodium 1-methylimidazole-2-carboxylate
• Synonyms: sodium 1-methyl-1H-imidazole-2-carboxylate

Database IDs

• MDL Number: MFCD14705807
• PubChem SID: 164321535
• PubChem CID: 47002470

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

Physical Property

• Hydrophobicity(logP): -4.27

Product Information

• Purity: 95%