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5108-96-3 molecular structure
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pyrrolidine-1-carbodithioic acid amine

ChemBase ID: 104580
Molecular Formular: C5H12N2S2
Molecular Mass: 164.29218
Monoisotopic Mass: 164.04419039
SMILES and InChIs

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

Cite this record

CBID:104580 http://www.chembase.cn/molecule-104580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 1.9998468  H Acceptors
H Donor LogD (pH = 5.5) 0.55842704 
LogD (pH = 7.4) 0.55668265  Log P 1.6996423 
Molar Refractivity 43.0595 cm3 Polarizability 16.877668 Å3
Polar Surface Area 3.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
153-155 °C(lit.) expand Show data source
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846), RELA(5970) expand Show data source
human ... RELA(5970) expand Show data source
Purity
~99% expand Show data source
>95% expand Show data source
≥98.0% (NT) expand Show data source
Grade
purum p.a. expand Show data source
Salt Data
NH3 expand Show data source
Certificate of Analysis
Download expand Show data source
Cation Traces
Bi: ≤10 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Cd: ≤10 mg/kg expand Show data source
Co: ≤10 mg/kg expand Show data source
Cr: ≤10 mg/kg expand Show data source
Cu: ≤10 mg/kg expand Show data source
Fe: ≤10 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤10 mg/kg expand Show data source
Mn: ≤10 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤10 mg/kg expand Show data source
Pb: ≤10 mg/kg expand Show data source
Zn: ≤10 mg/kg expand Show data source
Linear Formula
C5H9NS2 · NH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156470 external link
Ammonium Salt
Purity: >95%
Crystalline
Sigma Aldrich - P8765 external link
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 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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