pyrrolidine-1-carbodithioic acid amine

• ChemBase ID: 104580
• Molecular Formular: C5H12N2S2
• Molecular Mass: 164.29218
• Monoisotopic Mass: 164.04419039
• SMILES: N.SC(=S)N1CCCC1
• Canonical SMILES: SC(=S)N1CCCC1.N
• InChI: InChI=1S/C5H9NS2.H3N/c7-5(8)6-3-1-2-4-6;/h1-4H2,(H,7,8);1H3
• InChIKey: MDDIUTVUBYEEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carbodithioic acid amine
• IUPAC Traditional name: amine pyrrolidine dithiocarbamate
• Synonyms: pyrrolidine-1-carbodithioic acid, ammonia salt; PDC; PDTC; 1-Pyrrolidinecarbodithioic acid ammonium salt; Ammonium pyrrolidinecarbodithioate; Ammonium pyrrolidinedithiocarbamate; APDC; APDTC: Ammonium pyrrolidinedithiocarbamate; PYRROLIDINEDITHIOCARBAMATE AMMONIUM SALT; 1-吡咯烷二硫代羧酸 铵盐; 吡咯烷二硫代氨基甲酸铵; 吡咯烷二硫代甲酸铵

Database IDs

• CAS Number: 5108-96-3
• EC Number: 225-834-4
• MDL Number: MFCD00012720
• Beilstein Number: 3730472
• PubChem SID: 24278658; 162091982; 24846496
• PubChem CID: 73343

CALCULATED PROPERTIES

• Acid pKa: 1.9998468
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.55842704
• LogD (pH = 7.4): 0.55668265
• Log P: 1.6996423
• Molar Refractivity: 43.0595 cm^3
• Polarizability: 16.877668 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155 °C(lit.)

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 2-8°C

Pharmacology Properties

• Gene Information: human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846), RELA(5970); human ... RELA(5970)

Product Information

• Purity: ~99%; >95%; ≥98.0% (NT)
• Grade: purum p.a.
• Salt Data: NH3
• Cation Traces: Bi: ≤10 mg/kg; Ca: ≤10 mg/kg; Cd: ≤10 mg/kg; Co: ≤10 mg/kg; Cr: ≤10 mg/kg; Cu: ≤10 mg/kg; Fe: ≤10 mg/kg; K: ≤50 mg/kg; Mg: ≤10 mg/kg; Mn: ≤10 mg/kg; Na: ≤50 mg/kg; Ni: ≤10 mg/kg; Pb: ≤10 mg/kg; Zn: ≤10 mg/kg
• Linear Formula: C5H9NS2 · NH3

DETAILS

MP Biomedicals - 02156470

Ammonium Salt
Purity: >95%
Crystalline

Sigma Aldrich - P8765

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
Prevents induction of nitric oxide synthetase by inhibiting translation of NOS mRNA; induces apoptosis in rat smooth muscle cells and inhibits apoptosis in leukemia HL-60 cells.
Packaging
1, 5, 25, 100 g in glass bottle

Sigma Aldrich - 09935

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
for the precipitation of As, Bi, Cd, Co, Cu, Fe, Mn, Ni, Pb, Sb, Sn, V, Zn from acidic solutions
Other Notes
Reagent used for the extraction and pre-concentration of heavy metals with an organic solvent from aqueous solutions for atomic absorption spectroscopy, AAS. MIBK (methyl isobutyl ketone) is the solvent of choice1,2,3,4; The extract can be directly injected into the flame