Simazine solution - analytical standard, 100μg/ml in acetone , CAS No.122-34-9

CAS: 122-34-9 Cat. No.: S114867 Fórmula: C₇H₁₂ClN₅ Peso molecular: 201.66 Beilstein Registry Number: 10895 Número CE: 204-535-2 PubChem CID: 5216

GRAU & PUREZA Analytical standard, 100μg/ml in acetone

Synonyms

1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-diethyl- | Bitemol | Gesapun | Herbatoxol S | Princep 80W | Simatox | Spectrum2_001879 | BRN 0010895 | CAT (herbicide) | Tafazine | Yrodazin | Simazine [ANSI:BSI:ISO] | Simazine 50 | CHEBI:27496 | Primatel S | SIM

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

1,3,5-Triazine-2,4-diamine, 6-chloro-N,N'-diethyl- | Bitemol | Gesapun | Herbatoxol S | Princep 80W | Simatox | Spectrum2_001879 | BRN 0010895 | CAT (herbicide) | Tafazine | Yrodazin | Simazine [ANSI:BSI:ISO] | Simazine 50 | CHEBI:27496 | Primatel S | SIM

Especificações e pureza

analytical standard, 100μg/ml in acetone

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Padrão analítico

Nomes e identificadores

Pubchem Sid

508816563

Sorrisos canónicos

CCNC1=NC(=NC(=N1)Cl)NCC

IUPAC Name

6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

InChIKey

ODCWYMIRDDJXKW-UHFFFAOYSA-N

INCHI

1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

SMILES isoméricas

CCNC1=NC(=NC(=N1)Cl)NCC

WGK Alemanha

3

PubChem CID

5216

Número UN

3077

Grupo de embalagem

III

Peso molecular

201.66

Beilstein

10895

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Triazines
      • Subclass 1,3,5-triazines
        • Level5 Halo-S-triazines
          • Level6 Chloro-s-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Halo-S-triazines
• Direct Parent: Chloro-s-triazines
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chloro-s-triazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.
• External Descriptors: s-triazine

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 (humanos)

LMNA Tbio Prelamin-A/C (36751 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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Alvos associados (não humanos)

Echinochloa crus-galli (3685 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Chenopodium album (769 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Protoporphyrinogen IX oxidase (35 Activities)

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petD Cytochrome b6-f complex subunit 4 (179 Activities)

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Stellaria media (151 Activities)

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Pontederia vaginalis (622 Activities)

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Digitaria ciliaris (285 Activities)

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Echinochloa oryzicola (1513 Activities)

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Schoenoplectiella juncoides (1014 Activities)

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Persicaria longiseta (53 Activities)

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Poa annua (183 Activities)

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Rotala indica (446 Activities)

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Amaranthus blitum subsp. oleraceus (34 Activities)

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Scenedesmus acutus (534 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°F): 212.0 °F
• Ponto de inflamação (°C): 100 °C
• Peso molecular: 201.660 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 201.078 Da
• Monoisotopic Mass: 201.078 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 131.000
• 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