Halosulfuron-methyl - analytical standard, ≥99.5% , CAS No.100784-20-1

CAS: 100784-20-1 Cat. No.: H109990 分子式: C₁₃H₁₅ClN₆O₇S 分子量: 434.81 EC番号: 600-130-3

グレード＆純度 Analytical standard, ≥99.5%

Synonyms

Halosulfuron methyl ,3-Chloro-5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid methyl ester|1H-Pyrazole-4-carboxylic acid, 3-chloro-5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, methyl ester|Sempra|benzyl pipecolinic acid|HALOSULFURON METHYL ESTER|A 841101|Fatostatin A HBr|HALOSULFURON-METHYL [ISO]|Halosulfuron methyl|N-((4-Fluorophenyl)methyl)-1-methyl-4-piperidinamine|MON-12037|MON-12000|methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate|Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-5,12-dimethyl-|Permit 75WG|methyl 3-chloro-5-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)-1-methyl-1H-pyrazole-4-carboxylate|Sandea|Battalion|Halosulfuron-methyl, BSI|Inpool|methyl 3-chloro-5-(4,6-dimethoxypyrimidin-2-ylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate|1H-Pyrazole-4-carboxylic acid, 3-chloro-5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-, methyl ester|NC-319|A-841101|NC 319|3-Chloro-5-[[3-(4,6-dimethoxypyrimidin-2-yl)ureido]sulfonyl]-1-methyl-1H-pyrazole-4-carboxylic Acid Methyl Ester|HALOSULFURON-METHYL [MI]|MANAGE (MONSANTO)|Halosulfuron-methyl [ISO:BSI]|methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate|3-Chloro-5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid methyl ester|Halosulfuron-methyl|Methyl 3-Chloro-5-[[3-(4,6-dimethoxypyrimidin-2-yl)ureido]sulfonyl]-1-methyl-1H-pyrazole-4-carboxylate|NC 311

Storage

Room temperature

Shipped In

Normal

仕様

同義語

Halosulfuron methyl ,3-Chloro-5-(((((4,6-dimethoxy-2-pyrimidinyl)amino)carbonyl)amino)sulfonyl)-1-methyl-1H-pyrazole-4-carboxylic acid methyl ester | 1H-Pyrazole-4-carboxylic acid, 3-chloro-5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, methyl ester | Sempra | benzyl pipecolinic acid | HALOSULFURON METHYL EST もっと見る

仕様と純度

analytical standard, ≥99.5%

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

純度

≥99.5%

名前と識別子

パブケム・シド

528772706

カノニカル・スマイル

CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC

IUPAC Name

methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate

InChIKey

FMGZEUWROYGLAY-UHFFFAOYSA-N

INCHI

1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

異性体SMILES

CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC

WGKドイツ

3

RTECS

UQ6392606

分子量

434.81

Reaxy-Rn

7783327

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7783327&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Sulfonylureas Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Vinylogous amides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids and derivatives Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Sulfonylurea - Aryl chloride - Aryl halide - Pyrimidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Methyl ester - Vinylogous halide - Vinylogous amide - Carboxylic acid ester - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
• External Descriptors: Sulfonylurea 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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 175-177oC
• 分子量: 434.810 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 434.041 Da
• Monoisotopic Mass: 434.041 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 665.000
• 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