5-nitro-2-[(5-nitropyridin-2-yl)disulfanyl]pyridine

• ChemBase ID: 102423
• Molecular Formular: C10H6N4O4S2
• Molecular Mass: 310.30904
• Monoisotopic Mass: 309.98304669
• SMILES: [O-][N+](=O)c1cnc(SSc2ncc(cc2)[N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)SSc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N4O4S2/c15-13(16)7-1-3-9(11-5-7)19-20-10-4-2-8(6-12-10)14(17)18/h1-6H
• InChIKey: ROUFCTKIILEETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(5-nitropyridin-2-yl)disulfanyl]pyridine
• IUPAC Traditional name: 5-nitro-2-[(5-nitropyridin-2-yl)disulfanyl]pyridine
• Synonyms: Bis(5-nitro-2-pyridyl) disulfide; DTNP; 2,2'-DITHIO-bis-(5-NITROPYRIDINE); 2,2′-Dithiobis(5-nitropyridine); 1,2-Bis(5-nitropyridin-2-yl)disulfane; 双(5-硝基-2-吡啶基)二硫化物; 2,2′-二硫双(5-硝基吡啶)

Database IDs

• CAS Number: 2127-10-8
• EC Number: 218-344-7
• MDL Number: MFCD00006453
• Beilstein Number: 305413
• PubChem SID: 162089597; 24849723; 24867386
• PubChem CID: 16474

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2072835
• LogD (pH = 7.4): 3.2072835
• Log P: 3.2072835
• Molar Refractivity: 71.4144 cm^3
• Polarizability: 28.154022 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154 °C; 155-157 °C(lit.)

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: UT2964000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36/37/39
• 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

• Purity: ≥97.0% (HPLC); 96%; 97%; 98%
• Empirical Formula (Hill Notation): C10H6N4O4S2

DETAILS

MP Biomedicals - 02101617

Crystalline
Purity: 97%
Selective reagent for detection of thiols.

Sigma Aldrich - D9634

Application
A selective reagent for the detection of thiols.

Sigma Aldrich - 158194

Application
Reagent used to remove the p-methoxybenzyl protecting group from cysteine and selenocysteine side-chains.1
Packaging
1, 10 g in glass bottle

Sigma Aldrich - 43765

Other Notes
Selective reagent for the detection of thiols1,2; Inhibitor of ATPase of chloroplast coupling factor 13

REFERENCES

• J. Chromatography , 41 : 121 (1969).