tert-butyl N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]carbamate

• ChemBase ID: 74760
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: n1c([nH]c(c1)C)C(C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ncc([nH]1)C)C
• InChI: InChI=1S/C11H19N3O2/c1-7-6-12-9(13-7)8(2)14-10(15)16-11(3,4)5/h6,8H,1-5H3,(H,12,13)(H,14,15)
• InChIKey: NBWALRILKODKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-methyl-3H-imidazol-2-yl)ethyl]carbamate
• Synonyms: tert-Butyl [1-(5-methyl-1H-imidazol-2-yl)ethyl]carbamate; 2-(1-Aminoethyl)-5-methyl-1H-imidazole, 2-BOC protected

Database IDs

• MDL Number: MFCD05863870
• PubChem SID: 162039678
• PubChem CID: 17749829

CALCULATED PROPERTIES

• Acid pKa: 12.875573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46610883
• LogD (pH = 7.4): 1.2462896
• Log P: 1.3141336
• Molar Refractivity: 61.3298 cm^3
• Polarizability: 23.71627 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant