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

• ChemBase ID: 293276
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: O=C(c1cnc(N)n1C)OCC
• Canonical SMILES: Cn1c(cnc1N)C(=O)OCC
• InChI: InChI=1S/C7H11N3O2/c1-3-12-6(11)5-4-9-7(8)10(5)2/h4H,3H2,1-2H3,(H2,8,9)
• InChIKey: CXSLXRSUUJLZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 177760-04-2
• MDL Number: MFCD09997799
• PubChem SID: 180678807
• PubChem CID: 21503744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66861796
• LogD (pH = 7.4): 0.13117066
• Log P: 0.21406195
• Molar Refractivity: 44.7346 cm^3
• Polarizability: 16.380352 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%