sodium 1-ethyl-1H-imidazole-2-carboxylate

• ChemBase ID: 233932
• Molecular Formular: C6H7N2NaO2
• Molecular Mass: 162.12175
• Monoisotopic Mass: 162.04052176
• SMILES: c1(n(ccn1)CC)C(=O)[O-].[Na+]
• Canonical SMILES: CCn1ccnc1C(=O)[O-].[Na+]
• InChI: InChI=1S/C6H8N2O2.Na/c1-2-8-4-3-7-5(8)6(9)10;/h3-4H,2H2,1H3,(H,9,10);/q;+1/p-1
• InChIKey: OLVSIPXDVKZZEC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-ethyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: sodium 1-ethylimidazole-2-carboxylate
• Synonyms: sodium 1-ethyl-1H-imidazole-2-carboxylate

Database IDs

• MDL Number: MFCD06796657
• PubChem SID: 164289842
• PubChem CID: 23708531

CALCULATED PROPERTIES

• Acid pKa: -0.4415663
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8601591
• LogD (pH = 7.4): -1.6284071
• Log P: -0.8314061
• Molar Refractivity: 46.2286 cm^3
• Polarizability: 13.057482 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -3.741

Product Information

• Purity: 95%