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

• ChemBase ID: 143127
• Molecular Formular: C6H13N3O3
• Molecular Mass: 175.18572
• Monoisotopic Mass: 175.09569129
• SMILES: C(COCCOCCO)N=[N+]=[N-]
• Canonical SMILES: OCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C6H13N3O3/c7-9-8-1-3-11-5-6-12-4-2-10/h10H,1-6H2
• InChIKey: PMNIHDBMMDOUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-azidoethoxy)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2-azidoethoxy)ethoxy]ethanol
• Synonyms: 8-Azido-3,6-dioxaoctanol; 1-Azido-8-hydroxy-3,6-dioxaoctane; 2-[2-(2-Azidoethoxy)ethoxy]ethanol; 8-Azido-3,6-dioxaoctanol solution; 2-[2-(2-Azidoethoxy)ethoxy]ethanol solution

Database IDs

• CAS Number: 86520-52-7
• MDL Number: MFCD09753542
• Beilstein Number: 4418543
• PubChem SID: 162237349
• PubChem CID: 11008438

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5963313
• LogD (pH = 7.4): -0.5963313
• Log P: -0.48228568
• Molar Refractivity: 42.9331 cm^3
• Polarizability: 16.18749 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate,; Ethyl Ether
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 98%
• Concentration: ~0.5 M in tert-butyl methyl ether
• Impurities: ≤1% dimethylformamide; ≤1.0% water
• Empirical Formula (Hill Notation): C6H13N3O3

REFERENCES

• Weterings, J., et al.: Bioorg. Med. Chem. Lett., 19, 2249 (2009)
• Tsukiji, S., et al.: Nat. Chem. Biol., 5, 341 (2009)
• Shimokawa, K., et al.: Bioorg. Med. Chem. Lett., 19, 92 (2009)