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

CAS: 202189-76-2 Cat. No.: D587995 Molecular Weight: 415.5 EC Number: 606-467-2

GRADE & PURITY ≥97%

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

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

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

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C3=NC(CO3)(C)C
• IUPAC Name: 2-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate
• InChIKey: BGUOPDZOVDIWLE-UHFFFAOYSA-N
• 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
• 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=

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

Data sources

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

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 Ų
• 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