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4-(2-(4,4-Dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl 4-methylbenzenesulfonate - 97%, high purity , CAS No.202189-76-2

COA

Grade & Purity:

≥97%

Cas Number: 202189-76-2
Molecular Weight: 415.5
EC Number: ‘606-467-2
PubChem CID: 29949835

In stock

Item Number

D587995

Grouped product items
SKU	Size	Availability	Price
D587995-250mg	250mg	3	$10.90
D587995-1g	1g	3	$33.90
D587995-5g	5g	2	$149.90
D587995-25g	25g	2	$667.90

Basic Description

Synonyms	Bilastine ITS-1 \| 2-[4-[1-(4,4-dimethyl-5H-oxazol-2-yl)-1-methyl-ethyl]phenyl]ethyl 4-methylbenzenesulfonate \| 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Desiccated
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 Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzenesulfonic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonate esters
Alternative Parents	p-Methylbenzenesulfonates Tosyl compounds Arylsulfonic acids and derivatives Phenylpropanes Benzenesulfonyl compounds Organosulfonic acid esters Sulfonyls Oxazolines Imidoesters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Phenylpropane - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Oxazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Imido ester - Oxacycle - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
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	2-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
INCHI	InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3
InChIKey	BGUOPDZOVDIWLE-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C3=NC(CO3)(C)C
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C3=NC(CO3)(C)C
Molecular Weight	415.5
Reaxy-Rn	33833139
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33833139&ln=

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

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

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
H2328419	Certificate of Analysis	Aug 15, 2023	D587995
H2328420	Certificate of Analysis	Aug 15, 2023	D587995
H2328418	Certificate of Analysis	Aug 15, 2023	D587995
H2328421	Certificate of Analysis	Aug 15, 2023	D587995

Chemical and Physical Properties

Molecular Weight	415.500 g/mol
XLogP3	4.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	415.182 Da
Monoisotopic Mass	415.182 Da
Topological Polar Surface Area	73.300 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	676.000
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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