4-Hydroxy Xylazine - Moligand™, ≥97% , CAS No.145356-32-7

CAS: 145356-32-7 Cat. No.: H337464 Formula: C₁₂H₁₆N₂OS Molecular Weight: 236.33 EC Number: 962-075-4 PubChem CID: 46781929

GRADE & PURITY Moligand™, ≥97%

Synonyms

N-(4-hydroxy-2,6-dimethylphenyl)-5,6-dihydro-4h-1,3-thiazin-2-amine | 4-(5,6-Dihydro-4H-1,3-thiazin-2-ylamino)-3,5-dimethylphenol | 4-(5,6-Dihydro-4h-1,3-thiazin-2-ylamino)-3,5-dimethyl-phenol | 4-Hydroxy Xylazine | L34LJ2G97U | J-008092 | FT-0670238 | Ph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

4-Hydroxy Xylazine is a major metabolite of the α|2|-adrenergic receptor agonist Xylazine, an aniline derivative used as a zoological sedative. 4-Hydroxy Xylazine is particularly important as a marker for identifying the initial presence of Xylazine in the systems of horses in doping control experiments.

Specifications

Synonyms

N-(4-hydroxy-2,6-dimethylphenyl)-5,6-dihydro-4h-1,3-thiazin-2-amine | 4-(5,6-Dihydro-4H-1,3-thiazin-2-ylamino)-3,5-dimethylphenol | 4-(5,6-Dihydro-4h-1,3-thiazin-2-ylamino)-3,5-dimethyl-phenol | 4-Hydroxy Xylazine | L34LJ2G97U | J-008092 | FT-0670238 | Ph

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C

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

• Pubchem Sid: 528760998
• Canonical Smiles: CC1=CC(=CC(=C1NC2=NCCCS2)C)O
• IUPAC Name: 4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,5-dimethylphenol
• InChIKey: FXWQWFCVDXMJNM-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2OS/c1-8-6-10(15)7-9(2)11(8)14-12-13-4-3-5-16-12/h6-7,15H,3-5H2,1-2H3,(H,13,14)
• Isomeric SMILES: CC1=CC(=CC(=C1NC2=NCCCS2)C)O
• PubChem CID: 46781929
• Molecular Weight: 236.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: p-Aminophenols m-Xylenes Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids 1,3-thiazines Isothioureas Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-aminophenol - Aminophenol - M-xylene - Xylene - M-cresol - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Meta-thiazine - Monocyclic benzene moiety - Isothiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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

• Solubility: Soluble in DMSO and Methanol
• x_melt_point_char: >234° C (dec.)
• Molecular Weight: 236.340 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.098 Da
• Monoisotopic Mass: 236.098 Da
• Topological Polar Surface Area: 69.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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