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

• ChemBase ID: 806558
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(nc(c1)N)C(=O)OC)C
• Canonical SMILES: Cn1cc(nc1C(=O)OC)N
• InChI: InChI=1S/C6H9N3O2/c1-9-3-4(7)8-5(9)6(10)11-2/h3H,7H2,1-2H3
• InChIKey: UCYTVNRGWWHESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: methyl 4-amino-1-methylimidazole-2-carboxylate
• Synonyms: METHYL 4-AMINO-1-METHYL-1H-IMIDAZOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 162085-97-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.022352492
• LogD (pH = 7.4): 0.024971783
• Log P: 0.025005287
• Molar Refractivity: 40.4259 cm^3
• Polarizability: 14.565915 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%