ethyl 5-amino-1H-imidazole-2-carboxylate

• ChemBase ID: 802108
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: [nH]1c(ncc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc([nH]1)N
• InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)5-8-3-4(7)9-5/h3H,2,7H2,1H3,(H,8,9)
• InChIKey: NQRSHYRGIJJHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1H-imidazole-2-carboxylate; ethyl 4-amino-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-amino-3H-imidazole-2-carboxylate; ethyl 4-amino-1H-imidazole-2-carboxylate
• Synonyms: ETHYL 5-AMINO-1H-IMIDAZOLE-2-CARBOXYLATE; ETHYL 4-AMINO-1H-IMIDAZOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 83566-37-4

CALCULATED PROPERTIES

• Acid pKa: 11.976476
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1544488
• LogD (pH = 7.4): 0.15807945
• Log P: 0.15813717
• Molar Refractivity: 40.2778 cm^3
• Polarizability: 14.641223 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%