ethyl 5-amino-1,2-dimethyl-1H-imidazole-4-carboxylate

• ChemBase ID: 237947
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(c(n(c(n1)C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(n(c1N)C)C
• InChI: InChI=1S/C8H13N3O2/c1-4-13-8(12)6-7(9)11(3)5(2)10-6/h4,9H2,1-3H3
• InChIKey: XZWYTSIHYNHIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,2-dimethyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,2-dimethylimidazole-4-carboxylate
• Synonyms: ethyl 5-amino-1,2-dimethyl-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD16112515
• PubChem SID: 164293857
• PubChem CID: 61800706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10823255
• LogD (pH = 7.4): 0.64322615
• Log P: 0.65801686
• Molar Refractivity: 48.7058 cm^3
• Polarizability: 18.136425 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%