Skip to the beginning of the images gallery

(R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] - >98.0%(HPLC), high purity , CAS No.163927-29-5

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 163927-29-5
Molecular Weight: 291.29
MDL number: MFCD02093434
PubChem CID: 16218431
PubChem SID: 504768343

In stock

Item Number

R160964

Grouped product items
SKU	Size	Availability	Price
R160964-10mg	10mg	2	$52.90
R160964-50mg	50mg	2	$202.90
R160964-100mg	100mg	2	$311.90

View related series

Five-Membered Heterocyclic Compounds (2064) Oxadiazoles (49)

Basic Description

Synonyms	(R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] \| 4-[(3R)-3-Isothiocyanatopyrrolidin-1-yl]-7-nitro-2,1,3-benzoxadiazole \| (R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole \| 2,1,3-Benzo
Specifications & Purity	≥98%(HPLC)
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzoxadiazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzoxadiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzoxadiazoles
Alternative Parents	Nitroaromatic compounds Dialkylarylamines Benzenoids Pyrrolidines Heteroaromatic compounds Furazans Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzoxadiazole - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Azole - Furazan - Oxadiazole - Pyrrolidine - Heteroaromatic compound - Tertiary amine - Organic nitro compound - Isothiocyanate - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504768343
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504768343
IUPAC Name	7-[(3R)-3-isothiocyanatopyrrolidin-1-yl]-4-nitro-2,1,3-benzoxadiazole
INCHI	InChI=1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m1/s1
InChIKey	CHKCHHTYBXOUKH-SSDOTTSWSA-N
Smiles	C1CN(CC1N=C=S)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
Isomeric SMILES	C1CN(C[C@@H]1N=C=S)C2=CC=C(C3=NON=C23)[N+](=O)[O-]
PubChem CID	16218431
Molecular Weight	291.29

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
G2221484	Certificate of Analysis	Jun 28, 2022	R160964
G2221255	Certificate of Analysis	Jun 28, 2022	R160964
G2221471	Certificate of Analysis	Jun 28, 2022	R160964
G2221254	Certificate of Analysis	Jun 23, 2022	R160964

Chemical and Physical Properties

Sensitivity	Air Sensitive,Heat Sensitive
Specific Rotation[α]	-535° (C=0.2,CH3CN)
Molecular Weight	291.290 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	291.043 Da
Monoisotopic Mass	291.043 Da
Topological Polar Surface Area	132.000 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	438.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration