2,3,6-trimethyl-5-[(pyridin-2-yldisulfanyl)methyl]-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione

• ChemBase ID: 153166
• Molecular Formular: C15H15N3O2S2
• Molecular Mass: 333.4285
• Monoisotopic Mass: 333.06056874
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CSSc1ccccn1)C
• Canonical SMILES: Cc1c(=O)n2n(c1CSSc1ccccn1)c(c(c2=O)C)C
• InChI: InChI=1S/C15H15N3O2S2/c1-9-11(3)17-12(10(2)15(20)18(17)14(9)19)8-21-22-13-6-4-5-7-16-13/h4-7H,8H2,1-3H3
• InChIKey: RPMPZGOELHEYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-5-[(pyridin-2-yldisulfanyl)methyl]-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• IUPAC Traditional name: 2,3,6-trimethyl-5-[(pyridin-2-yldisulfanyl)methyl]-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• Synonyms: PDT-Bimane; (2-Pyridyl)dithiobimane; 2,3,6-Trimethyl-5-[(2-pyridinyldithio)methyl]-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione; (2-Pyridyl)dithiobimane

Database IDs

• CAS Number: 385398-64-1
• MDL Number: MFCD16872051
• PubChem SID: 162247305
• PubChem CID: 29986742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.170872
• LogD (pH = 7.4): 2.1712992
• Log P: 2.1713047
• Molar Refractivity: 90.5311 cm^3
• Polarizability: 34.494675 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 141-143°C
• Fluorescence: λex 406 nm; λem 481 nm in 0.1 M phosphate pH 7.0

Safety Information

• Storage Condition: Amber Vial, Refrigerator
• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Grade: for fluorescence
• Suitability: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C15H15N3O2S2

DETAILS

Toronto Research Chemicals - P993000

A fluorescent sulfhydryl active reagent.