2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-1,3,5-triazine - ≥98% , CAS No.28159-98-0

CAS: 28159-98-0 Cat. No.: I133350 Peso molecular: 253.37 Número EC: 248-872-3

GRADE & PURITY ≥98%

Synonyms

?Irgarol | SCHEMBL8008580 | Irgarol(R), PESTANAL(R), analytical standard | 1,3,5-Triazine-2,4-diamine, N2-cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)- | Cybutryne | SCHEMBL241791 | CAS-28159-98-0 | IRGAROL [MI] | Irgarol 1051 | Cybutryne [ISO] | PYR

Storage

Room temperature

Shipped In

Normal

Descripción general

Irgarol is a photosystem-II (PSII) herbicide that inhibits photosynthetic electron transport in chloroplasts.

Specifications

Sinónimos

?Irgarol | SCHEMBL8008580 | Irgarol(R), PESTANAL(R), analytical standard | 1, 3, 5-Triazine-2, 4-diamine, N2-cyclopropyl-N4-(1, 1-dimethylethyl)-6-(methylthio)- | Cybutryne | SCHEMBL241791 | CAS-28159-98-0 | IRGAROL [MI] | Irgarol 1051 | Cybutryne [ISO] | PYR

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488186664
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186664
• Sonrisas canónicas: CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC
• IUPAC Name: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
• InChIKey: HDHLIWCXDDZUFH-UHFFFAOYSA-N
• INCHI: 1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
• Isómeros SMILES: CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC
• RTECS: XY5850675
• Peso molecular: 253.37
• Reaxy-Rn: 792218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=792218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass 1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylthio-s-triazines
• Alternative Parents: Alkyl-2-thio-S-triazines Secondary alkylarylamines Aminotriazines Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Amino-1,3,5-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - Alkylarylthioether - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Secondary amine - Amine - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
• External Descriptors: aryl sulfide - diamino-1,3,5-triazine - cyclopropanes

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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Punto de fusión (°C): 128 °C
• Peso molecular: 253.370 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 253.136 Da
• Monoisotopic Mass: 253.136 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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

Referencias

1. Yang Guo, Erzhuo Zhao, Jun Wang, Xiaoyuan Zhang, Haiou Huang, Gang Yu, Yujue Wang.  (2019)  Comparison of emerging contaminant abatement by conventional ozonation, catalytic ozonation, O3/H2O2 and electro-peroxone processes.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:31836369] [10.1016/j.jhazmat.2019.121829]

2. Lingling Zhang, Zhaoxi Zhang, Xi He, Lei Zheng, Shikun Cheng, Zifu Li.  (2018)  Diminished inhibitory impact of ZnO nanoparticles on anaerobic fermentation by the presence of TiO2 nanoparticles: Phenomenon and mechanism.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:30081368] [10.1016/j.scitotenv.2018.07.468]