2-[(2-aminoethyl)disulfanyl]pyridine hydrochloride

• ChemBase ID: 177206
• Molecular Formular: C7H11ClN2S2
• Molecular Mass: 222.75864
• Monoisotopic Mass: 222.00521804
• SMILES: c1cnc(cc1)SSCCN.Cl
• Canonical SMILES: NCCSSc1ccccn1.Cl
• InChI: InChI=1S/C7H10N2S2.ClH/c8-4-6-10-11-7-3-1-2-5-9-7;/h1-3,5H,4,6,8H2;1H
• InChIKey: SEKLFMRSNLFPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)disulfanyl]pyridine hydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)disulfanyl]pyridine hydrochloride
• Synonyms: S-(2-Aminoethyl)dithio-2-pyridine Hydrochloride, S-(2-Pyridylthio)cysteamine Hydrochloride; S-2-Pyridylthio Cysteamine Hydrochloride

Database IDs

• CAS Number: 106139-15-5
• PubChem SID: 164233116
• PubChem CID: 13985234

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7088159
• LogD (pH = 7.4): -0.8369649
• Log P: 1.2872759
• Molar Refractivity: 50.9927 cm^3
• Polarizability: 20.797129 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P996100

A cleavable cross-linking reagent.

REFERENCES

• Ebright, Y.W., et al.: Biochemistry, 31, 10664 (1992)
• Ebright, Y.W., et al.: Bioconjugate Chem., 7(1992)
• 381 (1996)