Hexazinone Standard - 1000ug/ml in Purge and Trap Methanol , CAS No.51235-04-2

CAS: 51235-04-2 Cat. No.: H128264 Molecular Weight: 252.31 Beilstein Registry Number: 618801 EC Number: 257-074-4

GRADE & PURITY 1000ug/ml in Purge and Trap Methanol

Synonyms

AKOS015914992 | FT-0630643 | Hexazinone [ANSI:BSI:ISO] | SCHEMBL66377 | DTXCID804145 | Tox21_300745 | Hexazinon | BRN 0618801 | 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione | Hexazinone 100 microg/mL in Acetonitrile | Tox21_201665 | BS

Storage

Room temperature

Shipped In

Normal

Overview

Pesticides Single Component Standards

Specifications

Synonyms

AKOS015914992 | FT-0630643 | Hexazinone [ANSI:BSI:ISO] | SCHEMBL66377 | DTXCID804145 | Tox21_300745 | Hexazinon | BRN 0618801 | 3-cyclohexyl-6-(dimethylamino)-1-methyl-1, 3, 5-triazine-2, 4-dione | Hexazinone 100 microg/mL in Acetonitrile | Tox21_201665 | BS

Specifications & Purity

1000ug/ml in Purge and Trap Methanol

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
• IUPAC Name: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
• InChIKey: CAWXEEYDBZRFPE-UHFFFAOYSA-N
• INCHI: 1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
• Isomeric SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
• WGK Germany: 3
• RTECS: XY7850000
• Molecular Weight: 252.31
• Beilstein: 618801
• Reaxy-Rn: 618801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=618801&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Triazinones N-aliphatic s-triazines 1,3,5-triazines Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Amino-1,3,5-triazine - Aminotriazine - Triazinone - N-aliphatic s-triazine - Triazine - 1,3,5-triazine - Heteroaromatic compound - Urea - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• External Descriptors: Triazinone 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 115-117°C
• Molecular Weight: 252.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.159 Da
• Monoisotopic Mass: 252.159 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 386.000
• 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

References

1. Xin Liu, Shiyue Niu, Bin Yang, Jia Liu, Liqian Niu, Xian Wang, Daqian Song, Shuyun Bi.  (2025)  Fabrication of BSA-protected AgNPs modified MIL-53(Al) as SERS substrate for trace determination of diquat and dipterex.  TALANTA,      [PMID:40154046] [10.1016/j.talanta.2025.128002]