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

• ChemBase ID: 803462
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: [nH]1c(nc(c1)C(=O)OCC)CCN
• Canonical SMILES: NCCc1[nH]cc(n1)C(=O)OCC
• InChI: InChI=1S/C8H13N3O2/c1-2-13-8(12)6-5-10-7(11-6)3-4-9/h5H,2-4,9H2,1H3,(H,10,11)
• InChIKey: AYQYJYDDJVXMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.321567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1760302
• LogD (pH = 7.4): -2.3435855
• Log P: -0.70628965
• Molar Refractivity: 47.9145 cm^3
• Polarizability: 18.580997 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%