sodium 1-benzyl-1H-imidazole-2-carboxylate

• ChemBase ID: 259132
• Molecular Formular: C11H9N2NaO2
• Molecular Mass: 224.19113
• Monoisotopic Mass: 224.05617182
• SMILES: c1(n(ccn1)Cc1ccccc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nccn1Cc1ccccc1.[Na+]
• InChI: InChI=1S/C11H10N2O2.Na/c14-11(15)10-12-6-7-13(10)8-9-4-2-1-3-5-9;/h1-7H,8H2,(H,14,15);/q;+1/p-1
• InChIKey: XZVQBVVWLKRYCB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-benzyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: sodium 1-benzylimidazole-2-carboxylate
• Synonyms: sodium 1-benzyl-1H-imidazole-2-carboxylate

Database IDs

• MDL Number: MFCD11857952
• PubChem SID: 164315042
• PubChem CID: 42962354

CALCULATED PROPERTIES

• Acid pKa: 1.8052547
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34800962
• LogD (pH = 7.4): -1.582744
• Log P: 0.775821
• Molar Refractivity: 66.0926 cm^3
• Polarizability: 20.74819 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -2.502

Product Information

• Purity: 95%