Bensulfuron-methyl solution - analytical standard, 10μg/ml in acetone,u=4% , CAS No.83055-99-6

CAS: 83055-99-6 Cat. No.: B140772 Fórmula: C₁₆H₁₈N₄O₇S Peso molecular: 410.4 Beilstein Registry Number: 7447488 Número CE: 401-340-6

GRAU & PUREZA Analytical standard, 10μg/ml in acetone,u=4%

Synonyms

AC-12588 | Londax | NCGC00257947-01 | Methyl bensulfuron | Bianmihuanglong | methyl 2-((N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)methyl)benzoate | 2-[[[[[(4,6-DIMETHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]METHYL]BENZOIC ACID METHYL ESTER

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

AC-12588 | Londax | NCGC00257947-01 | Methyl bensulfuron | Bianmihuanglong | methyl 2-((N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl)methyl)benzoate | 2-[[[[[(4,6-DIMETHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]METHYL]BENZOIC ACID METHYL ESTER

Especificações e pureza

analytical standard, 10μg/ml in acetone,u=4%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Padrão analítico

Nomes e identificadores

Sorrisos canónicos

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC

IUPAC Name

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate

InChIKey

XMQFTWRPUQYINF-UHFFFAOYSA-N

INCHI

1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

SMILES isoméricas

COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC

WGK Alemanha

2

RTECS

DG8733000

Peso molecular

410.4

Beilstein

7447488

Reaxy-Rn

7447488

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7447488&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Sulfonylureas Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonic acids and derivatives Methyl esters Heteroaromatic compounds Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Alkyl aryl ether - Sulfonylurea - Pyrimidine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Methyl ester - Aminosulfonyl compound - Carboxylic acid ester - Carboximidic acid derivative - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Alvos associados (não humanos)

ALS Acetolactate synthase (354 Activities)

Discover Target: ALS

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

Saccharomyces cerevisiae (19171 Activities)

Explore this target

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

Candida albicans (78123 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 185-188°C
• Peso molecular: 410.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 410.09 Da
• Monoisotopic Mass: 410.09 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 627.000
• 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