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(S)-(+)-4-(N，N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2，1，3-benzoxadiazole - ≥98.0%(HPLC), high purity , CAS No.163927-32-0

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 163927-32-0
Molecular Weight: 353.42
MDL number: MFCD00671494
PubChem CID: 16218753

In stock

Item Number

S134314

Grouped product items
SKU	Size	Availability	Price	Qty
S134314-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$323.90
S134314-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,453.90

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

Basic Description

Synonyms	(S)-(+)-DBD-PY-NCS [=(S)-(+)-4-(N,N-DIMETHYLAMINOSULFONYL)-7-(3-ISOTHIOCYANATOPYRROLIDIN-1-YL)-2,1,3-BENZOXADIAZOLE] [FOR HPLC LABELING] \| AKOS015910899 \| T70379 \| (S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiaz
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	Dialkylarylamines Organosulfonamides Benzenoids Pyrrolidines Heteroaromatic compounds Furazans Aminosulfonyl compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzoxadiazole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Organosulfonic acid amide - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Isothiocyanate - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen 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

IUPAC Name	7-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
INCHI	InChI=1S/C13H15N5O3S2/c1-17(2)23(19,20)11-4-3-10(12-13(11)16-21-15-12)18-6-5-9(7-18)14-8-22/h3-4,9H,5-7H2,1-2H3/t9-/m0/s1
InChIKey	YMXYIIXTKUQWPC-VIFPVBQESA-N
Smiles	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CCC(C3)N=C=S
Isomeric SMILES	CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CC[C@@H](C3)N=C=S
PubChem CID	16218753
Molecular Weight	353.42

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Air Sensitive,Heat Sensitive
Specific Rotation[α]	285° (C=0.4,CH3CN)
Molecular Weight	353.400 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	353.062 Da
Monoisotopic Mass	353.062 Da
Topological Polar Surface Area	132.000 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	587.000
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

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