tert-butyl N-(5-bromopentyl)carbamate

• ChemBase ID: 162524
• Molecular Formular: C10H20BrNO2
• Molecular Mass: 266.1753
• Monoisotopic Mass: 265.06774089
• SMILES: C(CCCCBr)NC(=O)OC(C)(C)C
• Canonical SMILES: BrCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20BrNO2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8H2,1-3H3,(H,12,13)
• InChIKey: OHUJQWJCNMMZFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-bromopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-bromopentyl)carbamate
• Synonyms: N-(5-Bromopentyl)carbamic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl (5-bromopentyl)carbamate; 5-(tert-Butoxycarbonylamino)pentyl bromide; N-(tert-Butoxycarbonyl)-1-bromopentan-5-ylamine; 5-(t-Boc-amino)-1-pentyl Bromide

Database IDs

• CAS Number: 83948-54-3
• PubChem SID: 162256659
• PubChem CID: 4455360

CALCULATED PROPERTIES

• Acid pKa: 15.266382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7385147
• LogD (pH = 7.4): 2.7385147
• Log P: 2.7385147
• Molar Refractivity: 61.2296 cm^3
• Polarizability: 23.805302 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Low melting solid
• Melting Point: approx. 35°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

REFERENCES

• Nantermet, P., et al.: Bioorg. Med. Chem. Lett., 14, 2141 (2004)
• Park, J., et al.: Bioorg. Med. Chem., 14, 395 (2004)