TG-2-IN-1 - Moligand™,≥98% , CAS No.135273-74-4

CAS: 135273-74-4 Cat. No.: T651757 Molecular Weight: 220.72 PubChem CID: 196876

GRADE & PURITY Moligand™, ≥98%

Synonyms

EN300-177572 | SCHEMBL9798357 | 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride | 1,3-dimethyl-2[(2-oxopropyl)thio]imidazolium chloride | MS-23229 | AKOS026742527 | SCHEMBL1826025 | 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one;chloride |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

TG-2-IN-1 is a potent transglutaminase-2 (TGM-2) inhibitor.TG-2-IN-1 is used in the study of cancer, neurological disorders, and immune system disorders.

Specifications

Synonyms

EN300-177572 | SCHEMBL9798357 | 1, 3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride | 1, 3-dimethyl-2[(2-oxopropyl)thio]imidazolium chloride | MS-23229 | AKOS026742527 | SCHEMBL1826025 | 1-(1, 3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one;chloride |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

TG-2-IN-1 (Compound D003) is a transglutaminase-2 ( TGM-2 ) inhibitor. TG-2-IN-1 can be used for the research of myopia.

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)CSC1=[N+](C=CN1C)C.[Cl-]
• IUPAC Name: 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one;chloride
• InChIKey: NFZZAUJDSJWLTQ-UHFFFAOYSA-M
• INCHI: 1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
• Isomeric SMILES: CC(=O)CSC1=[N+](C=CN1C)C.[Cl-]
• PubChem CID: 196876
• Molecular Weight: 220.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers N-substituted imidazoles Heteroaromatic compounds Ketones Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Ketone - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• External Descriptors: organic chloride salt

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O : 100 mg/mL (453.06 mM; Need ultrasonic) DMSO : 25 mg/mL (113.27 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: Moisture sensitive.
• Molecular Weight: 220.720 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 220.044 Da
• Monoisotopic Mass: 220.044 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• 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

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