Metamitron - analytical standard , CAS No.41394-05-2

CAS: 41394-05-2 Cat. No.: M117245 分子式: C₁₀H₁₀N₄O 分子量: 202.21 Beilstein Registry Number: 613129 EC番号: 255-349-3

GRADE & PURITY Analytical standard

Synonyms

DTXCID5027568 | BRN 0613129 | Metamitron, PESTANAL(R), analytical standard | Methiamitron | 4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one | 3-Methyl-4-amino-6-phenyl-1,2,4-triazin(4H)-on [German] | BIDD:ER0471 | Methiamitron [French] | 4-amino-3-methyl-6-

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

DTXCID5027568 | BRN 0613129 | Metamitron, PESTANAL(R), analytical standard | Methiamitron | 4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one | 3-Methyl-4-amino-6-phenyl-1,2,4-triazin(4H)-on [German] | BIDD:ER0471 | Methiamitron [French] | 4-amino-3-methyl-6-

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528775244
• カノニカル・スマイル: CC1=NN=C(C(=O)N1N)C2=CC=CC=C2
• IUPAC Name: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
• InChIKey: VHCNQEUWZYOAEV-UHFFFAOYSA-N
• INCHI: 1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
• 異性体SMILES: CC1=NN=C(C(=O)N1N)C2=CC=CC=C2
• WGKドイツ: 2
• RTECS: XZ3015000
• UN番号: 3077
• 分子量: 202.21
• Beilstein: 613129
• Reaxy-Rn: 613129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=613129&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-triazine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• 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

化学的性質と物理的性質

• 融点（°C）: 165 - 170 °C
• 分子量: 202.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 202.085 Da
• Monoisotopic Mass: 202.085 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 328.000
• 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

参考文献

1. Yuntian Xiao, Chuanhua Wu, Ling Zhou, Qiuxiang Yin, Jingxiang Yang.  (2022)  Cocrystal engineering strategy for sustained release and leaching reduction of herbicides: a case study of metamitron.  GREEN CHEMISTRY,  24  (20): (8088-8099).  [PMID:] [10.1039/D2GC02949A]

2. Yan Xu, Shumin Wu, Xianliang Li, Hao Meng, Xia Zhang, Zhuopeng Wang, Yide Han.  (2017)  Ag nanoparticle-functionalized ZnO micro-flowers for enhanced photodegradation of herbicide derivatives.  CHEMICAL PHYSICS LETTERS,      [PMID:] [10.1016/j.cplett.2017.04.091]

3. Liang Tang, Shiwan Zhang, Zhenheng Long, Bo Lei, Peng Zhang, Ying Liu, Haoyu Sun, Minghong Wu.  (2025)  Antagonistic effects of typical veterinary antibiotic and herbicide on Cu/Zn superoxide dismutase activity: Competitive binding at the dimer interface.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:40976287] [10.1016/j.ijbiomac.2025.147805]

4. Bingqian Jing, Yuanyuan Li, Xiaofeng Liu, Zihang Zeng, Zan Long, Bingni Jia, Bo Feng, Peng Zhang, Taiping Qing.  (2025)  Colorimetric Nanozyme Sensing Array based on the Interface Interaction of Platinum Nanoparticles for Discriminating Structurally Similar Triazine Pesticides in Water.  Environmental Science-Nano,      [PMID:] [10.1039/D5EN00182J]