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1-tosyl-2，3，6，7-tetrahydro-1H-azepine - ≥95%, high purity , CAS No.57502-57-5

COA

Grade & Purity:

≥95%

Cas Number: 57502-57-5
Molecular Weight: 251.35
PubChem CID: 11459392

In stock

Item Number

T726011

Grouped product items
SKU	Size	Availability	Price	Qty
T726011-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$910.90
T726011-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,754.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Toluenes
      - Level5 Tosyl compounds
        Level6 P-toluenesulfonamides
        Level7 N,N-disubstituted p-toluenesulfonamides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Tosyl compounds - P-toluenesulfonamides
Direct Parent	N,N-disubstituted p-toluenesulfonamides
Alternative Parents	Benzenesulfonamides Benzenesulfonyl compounds Azepines Organosulfonamides Sulfonyls Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Azepine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
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	1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
INCHI	InChI=1S/C13H17NO2S/c1-12-6-8-13(9-7-12)17(15,16)14-10-4-2-3-5-11-14/h2-3,6-9H,4-5,10-11H2,1H3
InChIKey	NZLYCWGZDCVFJG-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)N2CCC=CCC2
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)N2CCC=CCC2
PubChem CID	11459392
Molecular Weight	251.35

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	251.350 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	251.098 Da
Monoisotopic Mass	251.098 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	351.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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