ethyl 2-(aminomethyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 803450
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: [nH]1c(nc(c1)C(=O)OCC)CN
• Canonical SMILES: CCOC(=O)c1c[nH]c(n1)CN
• InChI: InChI=1S/C7H11N3O2/c1-2-12-7(11)5-4-9-6(3-8)10-5/h4H,2-3,8H2,1H3,(H,9,10)
• InChIKey: HNUAFKNPXNJFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(aminomethyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(aminomethyl)-1H-imidazole-4-carboxylate
• Synonyms: ETHYL 2-(AMINOMETHYL)-1H-IMIDAZOLE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 8.981652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8509636
• LogD (pH = 7.4): -1.1735793
• Log P: -0.77167064
• Molar Refractivity: 43.2151 cm^3
• Polarizability: 16.82387 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%