Cyanazine - analytical standard , CAS No.21725-46-2

CAS: 21725-46-2 Cat. No.: C110004 Molecular Weight: 240.69 Beilstein Registry Number: 615509 EC Number: 244-544-9

GRADE & PURITY Analytical standard

Synonyms

AC-12675 | DTXSID1023990 | NCGC00254934-01 | 2-(4-CHLORO-6-ETHYLAMINO-1,3,5-TRIAZIN-2-YLAMINO)-2-METHYLPROPIONONITRILE | Chloro-4-((1-cyano-1-methylethyl)amino)-6-(ethylamino)-s-triazine | 2-chloro-4-ethylamino-6-cyano-1-methylethylamino-triazine | HSDB 6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-12675 | DTXSID1023990 | NCGC00254934-01 | 2-(4-CHLORO-6-ETHYLAMINO-1, 3, 5-TRIAZIN-2-YLAMINO)-2-METHYLPROPIONONITRILE | Chloro-4-((1-cyano-1-methylethyl)amino)-6-(ethylamino)-s-triazine | 2-chloro-4-ethylamino-6-cyano-1-methylethylamino-triazine | HSDB 6

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
• IUPAC Name: 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
• InChIKey: MZZBPDKVEFVLFF-UHFFFAOYSA-N
• INCHI: 1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
• Isomeric SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 240.69
• Beilstein: 615509
• Reaxy-Rn: 615509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=615509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotriazines
• Alternative Parents: Secondary alkylarylamines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Amino-1,3,5-triazine - Chloro-s-triazine - Halo-s-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.
• External Descriptors: Triazine herbicides

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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, soluble in ethanol, benzene, chloroform, and hexane.
• Flash Point(°C): 100°C
• Melt Point(°C): 167.5-169°C
• Molecular Weight: 240.690 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 240.089 Da
• Monoisotopic Mass: 240.089 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 272.000
• 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

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