4,5-dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate hydrochloride

• ChemBase ID: 34430
• Molecular Formular: C13H13ClN2O4
• Molecular Mass: 296.70632
• Monoisotopic Mass: 296.05638459
• SMILES: n1c([nH]c(c1C(=O)OC)C(=O)OC)c1ccccc1.Cl
• Canonical SMILES: COC(=O)c1[nH]c(nc1C(=O)OC)c1ccccc1.Cl
• InChI: InChI=1S/C13H12N2O4.ClH/c1-18-12(16)9-10(13(17)19-2)15-11(14-9)8-6-4-3-5-7-8;/h3-7H,1-2H3,(H,14,15);1H
• InChIKey: ADBQRNWANDBOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 4,5-dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate hydrochloride
• Synonyms: Dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate hydrochloride

Database IDs

• MDL Number: MFCD12027070
• PubChem SID: 160997737
• PubChem CID: 46736947

CALCULATED PROPERTIES

• Acid pKa: 4.745582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3967986
• LogD (pH = 7.4): 1.0874256
• Log P: 1.9923514
• Molar Refractivity: 77.6705 cm^3
• Polarizability: 26.302128 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false