ethyl 4-amino-1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 801174
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(c(nc(c1)N)C(=O)OCC)C
• Canonical SMILES: Cn1cc(nc1C(=O)OCC)N
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)6-9-5(8)4-10(6)2/h4H,3,8H2,1-2H3
• InChIKey: HHFXKJLDMNBQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-amino-1-methylimidazole-2-carboxylate
• Synonyms: ETHYL 4-AMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 128293-62-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.379179
• LogD (pH = 7.4): 0.38177997
• Log P: 0.38181323
• Molar Refractivity: 45.1745 cm^3
• Polarizability: 16.38754 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%