N,N-diethyl(sodiosulfanyl)carbothioamide trihydrate

• ChemBase ID: 103197
• Molecular Formular: C5H16NNaO3S2
• Molecular Mass: 225.30521
• Monoisotopic Mass: 225.04692966
• SMILES: O.O.O.CCN(CC)C(=S)S[Na]
• Canonical SMILES: CCN(C(=S)S[Na])CC.O.O.O
• InChI: InChI=1S/C5H11NS2.Na.3H2O/c1-3-6(4-2)5(7)8;;;;/h3-4H2,1-2H3,(H,7,8);;3*1H2/q;+1;;;/p-1
• InChIKey: WWGXHTXOZKVJDN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl(sodiosulfanyl)carbothioamide trihydrate
• IUPAC Traditional name: N,N-diethylsodiosulfanylcarbothioamide trihydrate
• Synonyms: Sodium Diethyldithiocarbamate Trihydrate; Cupral; DIETHYLDITHIOCARBAMIC ACID SODIUM SALT TRIHYDRATE; Sodium diethyldithiocarbamate trihydrate; Diethyldithiocarbamic acid sodium salt; 二乙基二硫代氨基甲酸 钠盐; 铜锌灵; 二乙基二硫代氨基甲酸钠 三水合物

Database IDs

• CAS Number: 20624-25-3
• EC Number: 205-710-6
• MDL Number: MFCD00150617
• Beilstein Number: 3920507
• PubChem SID: 24853702; 162090633; 24893758; 24886198; 24886199
• PubChem CID: 517546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.4276
• LogD (pH = 7.4): 0.4276
• Log P: 0.4276
• Molar Refractivity: 44.1176 cm^3
• Polarizability: 19.235643 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98°C; 95-98.5 °C(lit.)
• Vapor Density: 5.9 (vs air)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: EZ6550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41; R:22
• Safety Statements: 26-39; S:36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: room temp

Product Information

• Purity: ≥92.0%; ≥97.0% (NT); ≥99.0%
• Grade: ACS reagent; JIS special grade; PESTANAL®, analytical standard; purum
• Compostion: Na (as Na2SO4), 30.5-32.5%
• Cation Traces: Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; Mn: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: for the determination and separation of heavy metals
• Linear Formula: (C2H5)2NCSSNa · 3H2O

DETAILS

MP Biomedicals - 02150889

Trihydrate
Sodium Salt
Crystalline
Reagent for copper determination. Also inhibits induction of macrophage nitric oxide synthase.

Sigma Aldrich - D3506

Biochem/physiol Actions
抑制巨噬细胞一氧化氮合成酶的诱导。
Caution
May form insoluble oxidation products in storage. Sensitivity in colorimetric copper determination not usually affected.
Application
用于与 Fe2+ 结合以检测脑、肾脏、肝脏和其他组织中的 NO 的自旋捕截剂。已报道可同时直接测量 NO* 和 pO2。一种铜螯合剂，已被用于通过电子自旋共振法定量生物材料中的铜，并作为过氧化物歧化酶、抗坏血酸氧化酶和其他酶的抑制剂。

Sigma Aldrich - 71481

Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.

Sigma Aldrich - 34399

Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 228680

Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Packaging
100, 500 g in poly bottle
5 g in glass bottle
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.

Sigma Aldrich - 71480

Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Other Notes
Reagent used for the extraction of trace metals into organic solvents for atomic absorption spectroscopy1,2; Precipitation of trace metals for x-ray fluorescence spectroscopy 3
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.

Sigma Aldrich - 28-2590

Biochem/physiol Actions
Inhibits induction of macrophage nitric oxide synthase.
Application
Spin trap used in conjunction with Fe2+ to detect NO in brain, kidney, liver, and other tissues. Simultaneous direct measurement of NO* and pO2 has been reported. A copper chelator, it has been used to quantitate copper in biological materials by ESR and is an inhibitor of superoxide dismutase, ascorbate oxidase, and other enzymes.