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CAS RN: 163927-30-8 | Product Number: A5578

(S)-(+)-NBD-Py-NCS [=(S)-(+)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination]


Purity: >98.0%(HPLC)
Synonyms:
  • (S)-(+)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitrobenzofurazan
  • (S)-(+)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole
Documents:
100MG
€254.00
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Product Number A5578
Purity / Analysis Method >98.0%(HPLC)
Molecular Formula / Molecular Weight C__1__1H__9N__5O__3S = 291.29 
Physical State (20 deg.C) Solid
Storage Temperature 0-10°C
Store Under Inert Gas Store under inert gas
Condition to Avoid Air Sensitive,Heat Sensitive
CAS RN 163927-30-8
PubChem Substance ID 87563195
MDL Number

MFCD02093435

Specifications
Appearance Light yellow to Brown powder to crystal
Purity(HPLC) min. 98.0 area%
Optical purity(LC) min. 99.0 ee%
Specific rotation [a]20/D +530 to +600 deg(C=0.2, CH3CN)
Effect test of HPLC derivatization Effective as labeling agent for DL-Valine, DL-Phenylalanine
Properties (reference)
Specific Rotation 575° (C=0.2,CH3CN)
GHS
Pictogram Pictogram
Signal Word Warning
Hazard Statements H302 + H332 : Harmful if swallowed or if inhaled.
H315 : Causes skin irritation.
H319 : Causes serious eye irritation.
H335 : May cause respiratory irritation.
Precautionary Statements P261 : Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P264 : Wash skin thoroughly after handling.
P280 : Wear protective gloves/ eye protection/ face protection.
P337 + P313 : If eye irritation persists: Get medical advice/ attention.
P304 + P340 + P312 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor if you feel unwell.
P403 + P233 : Store in a well-ventilated place. Keep container tightly closed.
Related Laws:
Transport Information:
HS Number 2934999090
Application
HPLC Labeling Reagent for Chiral Amines

The compound 1 is an HPLC fluorescence labeling reagent for optical purity determination. This compound easily reacts with amino groups, which are directly linked to an asymmetric carbon atom, and produces diastereomers of thiourea. These diasteromers can be separated by reversed phase HPLC, and an excellent chromatogram can be obtained by fluorescence detection at the excitation and emission wavelengths of 488 nm and 590 nm, respectively.
Since both (R)- and (S)-isomers of the derivatization reagents are commercially available on the market, it is possible to change the elution order of the derivatized diastereomers by selecting either enantiomer of the derivatization reagent. Thus, an enantiomer of the aminocompound, whose existing quantity is very small, can be eluted out first and quantified with high precision. Moreover, there are reports for the application of these isomers to Edman Degradation.

Application example:
Add 10 µL of 5 mM HPLC labeling reagent 1 / acetonitrile solution in 10 µL solution of 1 mM amine / acetonitrile-H2O (1:1) solution (containing 2% triethylamine) to a vessel. Close the cap of the reaction vessel and incubate the mixture at 55 °C for 10 min. Then, add 480 µL of a mixture solution of 1 M acetic acid and acetonitrile-H2O (1:1) solution, and dilute this reactant mixture 10x by acetonitrile. Use 5 µL of this diluted solution as an HPLC sample solution.

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