2-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}ethan-1-ol

• ChemBase ID: 161067
• Molecular Formular: C8H17N3O4
• Molecular Mass: 219.23828
• Monoisotopic Mass: 219.12190604
• SMILES: C(COCCOCCOCCO)N=[N+]=[N-]
• Canonical SMILES: OCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C8H17N3O4/c9-11-10-1-3-13-5-7-15-8-6-14-4-2-12/h12H,1-8H2
• InChIKey: MBQYGQMGPFNSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}ethanol
• Synonyms: 2-[2-[2-(2-Azidoethoxy)ethoxy]ethoxy]ethanol; 1-Azido-3,6,9-trioxaundecane-11-ol

Database IDs

• CAS Number: 86770-67-4
• PubChem SID: 162255202
• PubChem CID: 4614742

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.64330685
• LogD (pH = 7.4): -0.64330685
• Log P: -0.5292612
• Molar Refractivity: 53.9766 cm^3
• Polarizability: 20.577324 Å^3
• Polar Surface Area: 77.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%

REFERENCES

• Hatch, D., et al.: ChemBioChem., 9, 2433 (2008)