3-(pyridin-2-yldisulfanyl)propanehydrazide

• ChemBase ID: 177186
• Molecular Formular: C8H11N3OS2
• Molecular Mass: 229.32244
• Monoisotopic Mass: 229.03435399
• SMILES: n1ccccc1SSCCC(=O)NN
• Canonical SMILES: NNC(=O)CCSSc1ccccn1
• InChI: InChI=1S/C8H11N3OS2/c9-11-7(12)4-6-13-14-8-3-1-2-5-10-8/h1-3,5H,4,6,9H2,(H,11,12)
• InChIKey: NITXODYAMWZEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yldisulfanyl)propanehydrazide
• IUPAC Traditional name: 3-(pyridin-2-yldisulfanyl)propanehydrazide
• Synonyms: PDTPA-Hydrazide; 3-(2-Pyridyldithio)propanoic Acid Hydrazide

Database IDs

• CAS Number: 115616-51-8
• PubChem SID: 164233096
• PubChem CID: 130785

CALCULATED PROPERTIES

• Acid pKa: 12.12481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92154527
• LogD (pH = 7.4): 0.92449355
• Log P: 0.9245389
• Molar Refractivity: 60.0228 cm^3
• Polarizability: 23.755226 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichoromethane; Ethanol; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 87-90°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - P993040

A fluorescent sulfhydryl active reagent.