Detomidine HCl - Moligand™, ≥98% , CAS No.90038-01-0

CAS: 90038-01-0 Cat. No.: D129815 Formula: C₁₂H₁₄N₂·HCl Molecular Weight: 222.71 EC Number: 682-040-4

GRADE & PURITY Moligand™, ≥98%

Synonyms

Z2756516861 | 5-(2,3-Dimethylbenzyl)imidazole Hydrochloride | 5-[(2,3-dimethylphenyl)methyl]-1H-imidazole;hydrochloride | AKOS024464193 | 4-[(2,3-dimethylbenzyl)]imidazole hydrochloride | SW219456-1 | SY046831 | Detomidine HCl | NCGC00182057-03 | 4-(2,3-D

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Detomidine HCl produce dose-dependent sedative and analgesic effects, mediatated by activation of α2 catecholamine receptors.
An α2-adrenergic agonist.

Specifications

Synonyms

Z2756516861 | 5-(2,3-Dimethylbenzyl)imidazole Hydrochloride | 5-[(2,3-dimethylphenyl)methyl]-1H-imidazole;hydrochloride | AKOS024464193 | 4-[(2,3-dimethylbenzyl)]imidazole hydrochloride | SW219456-1 | SY046831 | Detomidine HCl | NCGC00182057-03 | 4-(2,3-D

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Detomidine HCl is a nonnarcotic, synthetic alpha-2 adrenoreceptor agonist. Alpha2-adrenergic agonists produce dose-dependent sedative and analgesic effects, mediatated by activation of alpha-2 catecholamine receptors, thus inducing a negative feedback res

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.

Grade

Moligand™

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

Pubchem Sid

488183391

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183391

Canonical Smiles

CC1=C(C(=CC=C1)CC2=CN=CN2)C.Cl

IUPAC Name

5-[(2,3-dimethylphenyl)methyl]-1H-imidazole;hydrochloride

InChIKey

OIWRDXKNDCJZSM-UHFFFAOYSA-N

INCHI

1S/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H

Isomeric SMILES

CC1=C(C(=CC=C1)CC2=CN=CN2)C.Cl

Molecular Weight

222.71

Reaxy-Rn

10287321

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10287321&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-xylene - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water, methanol, and DMSO.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 160°C
• Molecular Weight: 222.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 222.092 Da
• Monoisotopic Mass: 222.092 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 181.000
• 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: 2

XLogP3