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

• ChemBase ID: 160158
• Molecular Formular: C12H27NO6
• Molecular Mass: 281.34588
• Monoisotopic Mass: 281.18383759
• SMILES: C(COCCOCCOCCOCCOCCN)O
• Canonical SMILES: NCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C12H27NO6/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h14H,1-13H2
• InChIKey: ICUIZKMGHRMMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-amino-3,6,9,12,15-pentaoxaheptadecan-1-ol
• IUPAC Traditional name: 17-amino-3,6,9,12,15-pentaoxaheptadecan-1-ol
• Synonyms: 17-Amino-3,6,9,12,15-pentaoxaheptadecanol; 1-Aminohexaethylene Glycol

Database IDs

• CAS Number: 39160-70-8
• PubChem SID: 162254293
• PubChem CID: 20554065

CALCULATED PROPERTIES

• Acid pKa: 15.121157
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.5335426
• LogD (pH = 7.4): -3.5578542
• Log P: -1.5504384
• Molar Refractivity: 71.4286 cm^3
• Polarizability: 28.527945 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A609980

A polyethyleneglycol (PEG) derivative used in the preparation of single cell optical biosensors.

REFERENCES

• Kilian, K. et al.: Nano Lett., 9, 2021 (2009)
• Kilian, K. et al.: Proc. SPIE, 7397, 739703 (2009)