3-(pyridin-2-yldisulfanyl)propanoic acid

• ChemBase ID: 177185
• Molecular Formular: C8H9NO2S2
• Molecular Mass: 215.29256
• Monoisotopic Mass: 215.00747053
• SMILES: n1ccccc1SSCCC(=O)O
• Canonical SMILES: OC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C8H9NO2S2/c10-8(11)4-6-12-13-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
• InChIKey: DJBRKGZFUXKLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yldisulfanyl)propanoic acid
• IUPAC Traditional name: 3-(pyridin-2-yldisulfanyl)propanoic acid
• Synonyms: 2-Carboxyethyl 2-Pyridyl Disulfide; 3-(2-Pyridinyldithio)propanoic Acid; 3-(2-Pyridyldithio)propanoic Acid

Database IDs

• CAS Number: 68617-64-1
• PubChem SID: 164233095
• PubChem CID: 11806088

CALCULATED PROPERTIES

• Acid pKa: 3.7565954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1677395
• LogD (pH = 7.4): -1.3013496
• Log P: 1.7589048
• Molar Refractivity: 53.7165 cm^3
• Polarizability: 21.643862 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 71-73°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P993030

Crosslinking agent in immobilization of thrombogenesis-inhibiting enzymes on polymeric carriers. Targeted delivery of a triplex-forming oligonucleotide to hepatic stellate cells by complexes with phosphated bovine serum albumin for treatment of liver fibr

REFERENCES

• Mahato, R., et al.: Biochem. Pharmacol., 53, 887 (1997)
• Weiner, J., et al.: J. Biol. Chem., 273, 15913 (1997)
• Ye, Z., et al.: Biochem., 44, 4466 (2005).