tert-butyl N-{2-[1-(triphenylmethyl)-1H-imidazol-4-yl]ethyl}carbamate

• ChemBase ID: 162656
• Molecular Formular: C29H31N3O2
• Molecular Mass: 453.57534
• Monoisotopic Mass: 453.24162725
• SMILES: n1cn(cc1CCNC(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H31N3O2/c1-28(2,3)34-27(33)30-20-19-26-21-32(22-31-26)29(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21-22H,19-20H2,1-3H3,(H,30,33)
• InChIKey: JFXALNDHJGZLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[1-(triphenylmethyl)-1H-imidazol-4-yl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[1-(triphenylmethyl)imidazol-4-yl]ethyl}carbamate
• Synonyms: 2-[1-(Triphenylmethyl)-1H-imidazol-4-yl]ethyl]-carbamic Acid 1,1-Dimethylethyl Ester; Nα-Boc-Nt-trityl Histamine

Database IDs

• CAS Number: 327160-17-8
• PubChem SID: 162256791
• PubChem CID: 29974738

CALCULATED PROPERTIES

• Acid pKa: 15.262914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5476193
• LogD (pH = 7.4): 6.147214
• Log P: 6.171757
• Molar Refractivity: 136.4833 cm^3
• Polarizability: 52.489067 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid