Cirazoline hydrochloride - ≥98% , CAS No.40600-13-3

CAS: 40600-13-3 Cat. No.: C287643 Molecular Weight: 252.74

GRADE & PURITY ≥98%

Synonyms

SCHEMBL93916 | 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole;hydrochloride | CCG-221658 | 2-((2-Cyclopropylphenoxy)methyl)-4,5-dihydro-1H-imidazolium chloride | EU-0100354 | 2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-1H-imidazole hydrochlori

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Cirazoline hydrochloride (LD 3098 hydrochloride) is a potent competitive full α1A-adrenergic receptor (α1A-AR) agonist and only a partial agonist at α1B-AR.

Specifications

Synonyms

SCHEMBL93916 | 2-[(2-cyclopropylphenoxy)methyl]-4, 5-dihydro-1H-imidazole;hydrochloride | CCG-221658 | 2-((2-Cyclopropylphenoxy)methyl)-4, 5-dihydro-1H-imidazolium chloride | EU-0100354 | 2-((2-cyclopropylphenoxy)methyl)-4, 5-dihydro-1H-imidazole hydrochlori

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selectiveα1agonist.

Storage

Room temperature, Argon charged

Shipped In

Normal

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC1C2=CC=CC=C2OCC3=NCCN3.Cl
• IUPAC Name: 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole;hydrochloride
• InChIKey: XFRXWLWUUDJHPB-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O.ClH/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13;/h1-4,10H,5-9H2,(H,14,15);1H
• Isomeric SMILES: C1CC1C2=CC=CC=C2OCC3=NCCN3.Cl
• WGK Germany: 3
• Molecular Weight: 252.74
• Reaxy-Rn: 8166926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8166926&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Imidolactams Imidazolines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidolactam - 2-imidazoline - Amidine - Carboxylic acid amidine - Ether - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrochloride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)

Discover Target: RAN

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

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: Solvent:water, Max Conc. mg/mL: 25.27, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 25.27, Max Conc. mM: 100
• Sensitivity: Moisture sensitive.
• Molecular Weight: 252.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 252.103 Da
• Monoisotopic Mass: 252.103 Da
• Topological Polar Surface Area: 33.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 273.000
• 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