tert-butyl N-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}carbamate

• ChemBase ID: 162502
• Molecular Formular: C11H23NO5
• Molecular Mass: 249.30402
• Monoisotopic Mass: 249.15762284
• SMILES: OCCOCCOCCNC(=O)OC(C)(C)C
• Canonical SMILES: OCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23NO5/c1-11(2,3)17-10(14)12-4-6-15-8-9-16-7-5-13/h13H,4-9H2,1-3H3,(H,12,14)
• InChIKey: FMLOTGGIHAYZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}carbamate
• Synonyms: N-[2-[2-(2-Hydroxyethoxy)ethoxy]ethyl]carbamic Acid 1,1-Dimethylethyl Ester; 2-[2-(2-tert-Butyloxycarbonylaminoethoxy)ethoxy]ethanol; 2-[2-(2-t-Boc-aminoethoxy]ethoxy]ethanol

Database IDs

• CAS Number: 139115-92-7
• PubChem SID: 162256637
• PubChem CID: 15742132

CALCULATED PROPERTIES

• Acid pKa: 14.561681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08258549
• LogD (pH = 7.4): 0.08258547
• Log P: 0.08258549
• Molar Refractivity: 63.1711 cm^3
• Polarizability: 24.98498 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B618580

A cross-linking reagent.

REFERENCES

• Biltresse, S., et al.: Bioorg. Med. Chem., 12, 5379 (2004)
• Shimokawa, K., et al.: Bioorg. Med. Chem. Lett., 19, 92 (2004)