3-(carboxymethyl)-1-methyl-1H-imidazol-3-ium chloride

• ChemBase ID: 285505
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: [n+]1(cn(cc1)C)CC(=O)O.[Cl-]
• Canonical SMILES: OC(=O)C[n+]1ccn(c1)C.[Cl-]
• InChI: InChI=1S/C6H8N2O2.ClH/c1-7-2-3-8(5-7)4-6(9)10;/h2-3,5H,4H2,1H3;1H
• InChIKey: DMTJPRGIWDILAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carboxymethyl)-1-methyl-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-(carboxymethyl)-3-methylimidazol-1-ium chloride
• Synonyms: 3-(carboxymethyl)-1-methyl-1H-imidazol-3-ium chloride

Database IDs

• MDL Number: MFCD05149440
• PubChem SID: 180671036
• PubChem CID: 11367313

CALCULATED PROPERTIES

• Acid pKa: 1.3944238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.221337
• LogD (pH = 7.4): -4.2213607
• Log P: -3.991893
• Molar Refractivity: 34.9373 cm^3
• Polarizability: 13.409256 Å^3
• Polar Surface Area: 46.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -3.682

Product Information

• Purity: 95%