3-(aminooxy)propane-1-thiol hydrochloride

• ChemBase ID: 160375
• Molecular Formular: C3H10ClNOS
• Molecular Mass: 143.6356
• Monoisotopic Mass: 143.01716263
• SMILES: NOCCCS.Cl
• Canonical SMILES: NOCCCS.Cl
• InChI: InChI=1S/C3H9NOS.ClH/c4-5-2-1-3-6;/h6H,1-4H2;1H
• InChIKey: JSBNCTQNPHWQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminooxy)propane-1-thiol hydrochloride
• IUPAC Traditional name: 3-(aminooxy)propane-1-thiol hydrochloride
• Synonyms: 3-(Aminooxy)-1-propanethiol Hydrochloride

Database IDs

• CAS Number: 1071-99-4
• PubChem SID: 162254510
• PubChem CID: 71313328

CALCULATED PROPERTIES

• Acid pKa: 10.179731
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.22542036
• LogD (pH = 7.4): 0.25758833
• Log P: 0.25869146
• Molar Refractivity: 29.5173 cm^3
• Polarizability: 11.533711 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618910

It is used in a new method for conjugation of carbohydrates to proteins using an aminooxy-thiol heterobifunctional linker.

REFERENCES

• Tietze, L., et al.: Bioconjugate Chem., 2, 148 (1991)
• Peeters, C., et al.: Infect. Immun., 60, 1826 (1991)
• Brask, J., et al.: J. Pept. Sci., 6, 290 (1991)