5-Chloro-6-hydroxybenzo[d]oxazol-2(3H)-one - Moligand™, ≥97% , CAS No.1750-45-4

CAS: 1750-45-4 Cat. No.: C768416 Molecular Weight: 185.56 EC Number: 621-147-2 PubChem CID: 2734

GRADE & PURITY Moligand™, ≥97%

Synonyms

5-Chloro-6-hydroxybenzo[d]oxazol-2(3H)-one | 6-Hydroxy Chlorzoxazone

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

6-Hydroxy Chlorzoxazone is a metabolite of Chlorzoxazone (HY-B1462). Chlorzoxazone is a centrally acting muscle relaxant used to treat muscle spasm and the resulting pain or discomfort. 

Purpose：

6-Hydroxychlorzoxazone has been used for HPLC-based metabolic assays of chlorzoxazone.
6-hydroxy Chlorzoxazone has been used: as a reference standard to monitor substrate depletion or 6-hydroxy chlorzoxazone formation by cytochrome P450 family 2 subfamily E member 1 (CYP2E1)in recombinant human enzyme screening. 6-Hydroxychlorzoxazone has been used for high-performance liquid chromatography (HPLC)-based metabolic assays of chlorzoxazone.
CYP2E1 & 1A2 metabolite of chlorzoxazone.

Biochem/physiol Actions：

6-hydroxy Chlorzoxazone is a novel metabolite of chlorzoxazone.It is formed by the hydroxylation of chlorzoxazone by cytochrome P450 family 2 subfamily E member 1 (CYP2E1) enzyme. The determination of formation and clearance of 6-hydroxychlorzoxazone is used as a reliable marker of CYP2E1 metabolic activity.

Specifications

Synonyms

5-Chloro-6-hydroxybenzo[d]oxazol-2(3H)-one | 6-Hydroxy Chlorzoxazone

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C2C(=CC(=C1Cl)O)OC(=O)N2
• IUPAC Name: 5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-one
• InChIKey: AGLXDWOTVQZHIQ-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)
• Isomeric SMILES: C1=C2C(=CC(=C1Cl)O)OC(=O)N2
• WGK Germany: 2
• RTECS: DM5260000
• PubChem CID: 2734
• Molecular Weight: 185.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - 1-hydroxy-2-unsubstituted benzenoid - Aryl chloride - Aryl halide - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
• 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: 185.560 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 184.988 Da
• Monoisotopic Mass: 184.988 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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