2-[(3-aminopropyl)amino]ethane-1-thiol

• ChemBase ID: 159784
• Molecular Formular: C5H14N2S
• Molecular Mass: 134.24306
• Monoisotopic Mass: 134.08776946
• SMILES: NCCCNCCS
• Canonical SMILES: NCCCNCCS
• InChI: InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
• InChIKey: YHPLKWQJMAYFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)amino]ethane-1-thiol
• IUPAC Traditional name: 2-[(3-aminopropyl)amino]ethanethiol
• Synonyms: 2-[(3-Aminopropyl)amino]ethanethiol Hydrochloride; WR 1065; Amifostine Thiol Dihydrochloride

Database IDs

• CAS Number: 14653-77-1
• PubChem SID: 162253919
• PubChem CID: 104807

CALCULATED PROPERTIES

• Acid pKa: 9.521605
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -6.435448
• LogD (pH = 7.4): -3.913743
• Log P: -0.81016487
• Molar Refractivity: 39.9835 cm^3
• Polarizability: 16.057058 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 184-186°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A576820

A metabolite of Amifostine.

REFERENCES

• Satge, J., et al.: Eur. J. Med. Chem., 24, 48 (1989)
• Geary, R.S., et al.: Biopharm. Drug Dispos., 12, 261 (1989)