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

• ChemBase ID: 74758
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: n1c([nH]cc1)C(NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C10H17N3O2/c1-7(8-11-5-6-12-8)13-9(14)15-10(2,3)4/h5-7H,1-4H3,(H,11,12)(H,13,14)
• InChIKey: CMYFEAWQLOVLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(1H-imidazol-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(1H-imidazol-2-yl)ethyl]carbamate
• Synonyms: 1-(1H-Imidazol-2-yl)ethanamine, N-BOC protected

Database IDs

• MDL Number: MFCD05863869
• PubChem SID: 162039676
• PubChem CID: 17749828

CALCULATED PROPERTIES

• Acid pKa: 12.509921
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.52001303
• LogD (pH = 7.4): 1.0932503
• Log P: 1.1145723
• Molar Refractivity: 56.1801 cm^3
• Polarizability: 21.957743 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant