1-(1-carboxyethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase ID: 122471
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: [n+]1(cn(c(c1C)C)C(C(=O)O)C)[O-]
• Canonical SMILES: OC(=O)C(n1c[n+](c(c1C)C)[O-])C
• InChI: InChI=1S/C8H12N2O3/c1-5-6(2)10(13)4-9(5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)
• InChIKey: TZGFUTUVAGFAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-carboxyethyl)-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-(1-carboxyethyl)-4,5-dimethylimidazol-1-ium-1-olate
• Synonyms: 1-(1-carboxyethyl)-4,5-dimethyl-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162216824
• PubChem CID: 14539068

CALCULATED PROPERTIES

• Acid pKa: 3.6231236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1793531
• LogD (pH = 7.4): -2.6407042
• Log P: 0.6943791
• Molar Refractivity: 47.2017 cm^3
• Polarizability: 17.28579 Å^3
• Polar Surface Area: 67.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true