ethyl 1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 68711
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(nccn1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3
• InChIKey: NOTZYDYZBOBDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methylimidazole-2-carboxylate
• Synonyms: Ethyl 1-methyl-1H-imidazole-2-carboxylate; Ethyl 1-methyl-1H-imidazole-2-carboxylate 90%; 1-Methyl-1H-imidazole-2-carboxylic Acid Ethyl Ester; RGW 811; Ethyl 1-Methylimidazole-2-carboxylate

Database IDs

• CAS Number: 30148-21-1
• MDL Number: MFCD02683326
• PubChem SID: 162034441
• PubChem CID: 4261883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6142133
• LogD (pH = 7.4): 0.6162556
• Log P: 0.6162817
• Molar Refractivity: 40.1606 cm^3
• Polarizability: 15.222633 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 29-31°C
• Boiling Point: 110-111°C/ 0.5 mmHg

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - E925100

A useful synthetic intermediate for solid phase synthesis of polyamides containing imidazole.

REFERENCES

• Baird., E.E. and Dervan, P.B.: J. Am. Chem. Soc., 118, 6141 (1996)