Halosulfuron - ≥95% , CAS No.135397-30-7

CAS: 135397-30-7 Cat. No.: H1038284 PubChem CID: 86414

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CN1C(=C(C(=N1)Cl)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
• IUPAC Name: 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
• InChIKey: LXKOADMMGWXPJQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN6O7S/c1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)
• 異性体SMILES: CN1C(=C(C(=N1)Cl)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
• 代替CAS番号: 135397-30-7
• PubChem CID: 86414

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Sulfonylureas

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Sulfonylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidinyl-2-sulfonylureas
• Alternative Parents: Pyrazole carboxylic acids and derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Vinylogous amides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Organic carbonic acids and derivatives Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinyl-2-sulfonylurea - Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazole - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.
• External Descriptors: Not available

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

• 分子量: 420.790 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 420.025 Da
• Monoisotopic Mass: 420.025 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 649.000
• 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