17-azido-3,6,9,12,15-pentaoxaheptadecan-1-ol

• ChemBase ID: 161025
• Molecular Formular: C12H25N3O6
• Molecular Mass: 307.3434
• Monoisotopic Mass: 307.17433554
• SMILES: C(COCCOCCOCCOCCOCCN=[N+]=[N-])O
• Canonical SMILES: OCCOCCOCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C12H25N3O6/c13-15-14-1-3-17-5-7-19-9-11-21-12-10-20-8-6-18-4-2-16/h16H,1-12H2
• InChIKey: DPRULTZUGLDCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-azido-3,6,9,12,15-pentaoxaheptadecan-1-ol
• IUPAC Traditional name: 17-azido-3,6,9,12,15-pentaoxaheptadecan-1-ol
• Synonyms: 14-Azido-3,6,9,12-tetraoxatetradecan-1-ol; 1-Azidohexaethylene Glycol

Database IDs

• CAS Number: 86770-68-5
• PubChem SID: 162255160
• PubChem CID: 57570866

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.73725784
• LogD (pH = 7.4): -0.73725784
• Log P: -0.6232122
• Molar Refractivity: 76.0636 cm^3
• Polarizability: 29.359732 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A850020

A polyethyleneglycol (PEG) derivative used in the preparation of diverse targeted microenvironmental sensors.

REFERENCES

• Benink, H.A. et al.: BioTchniques, 47, 769 (2009)