ethyl 4-amino-2-methyl-1H-imidazole-5-carboxylate

• ChemBase ID: 277117
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1(c(nc([nH]1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(nc1N)C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)5-6(8)10-4(2)9-5/h3,8H2,1-2H3,(H,9,10)
• InChIKey: VVSXLQGOMPVZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-methyl-3H-imidazole-4-carboxylate
• Synonyms: ethyl 4-amino-2-methyl-1H-imidazole-5-carboxylate

Database IDs

• MDL Number: MFCD00823432
• PubChem SID: 164333027
• PubChem CID: 535899

CALCULATED PROPERTIES

• Acid pKa: 12.117582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47092822
• LogD (pH = 7.4): 0.6703583
• Log P: 0.67365813
• Molar Refractivity: 45.1188 cm^3
• Polarizability: 16.386091 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%