1-tert-butyl 4-methyl 2-(aminomethyl)-1H-imidazole-1,4-dicarboxylate

• ChemBase ID: 805001
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: n1(c(nc(c1)C(=O)OC)CN)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cn(c(n1)CN)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O4/c1-11(2,3)18-10(16)14-6-7(9(15)17-4)13-8(14)5-12/h6H,5,12H2,1-4H3
• InChIKey: HQCKZHXEBLRFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-methyl 2-(aminomethyl)-1H-imidazole-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-methyl 2-(aminomethyl)imidazole-1,4-dicarboxylate
• Synonyms: N-TERT-BUTOXYCARBONYL-2-AMINOMETHYL-IMIDAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 252348-76-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5554147
• LogD (pH = 7.4): -0.02196698
• Log P: 0.23609786
• Molar Refractivity: 63.166 cm^3
• Polarizability: 24.976974 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%