ethyl 2-(4-amino-1H-imidazol-1-yl)acetate

• ChemBase ID: 813885
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: O(C(=O)Cn1cnc(c1)N)CC
• Canonical SMILES: CCOC(=O)Cn1cnc(c1)N
• InChI: InChI=1S/C7H11N3O2/c1-2-12-7(11)4-10-3-6(8)9-5-10/h3,5H,2,4,8H2,1H3
• InChIKey: WPKSPWFZEPXDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-amino-1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-aminoimidazol-1-yl)acetate
• Synonyms: ethyl 2-(4-amino-1H-imidazol-1-yl)acetate

Database IDs

• CAS Number: 1196147-81-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0535477
• LogD (pH = 7.4): -0.25074965
• Log P: -0.17533125
• Molar Refractivity: 44.5257 cm^3
• Polarizability: 16.47466 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%