Dipropetryn - analytical standard , CAS No.4147-51-7

CAS: 4147-51-7 Cat. No.: D114922 Peso molecular: 255.38 Beilstein Registry Number: 614796 Número EC: 223-973-5

GRADE & PURITY Analytical standard

Synonyms

1,3,5-Triazine-2,4-diamine, N,N'-bis(1-methylethyl)-6-(ethylthio)- | Dipropetryne [ISO-French] | GS 16068 | 6-(Ethylthio)-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine | 6-(ethylthio)-N2,N4-diisopropyl-1,3,5-triazine-2,4-diamine | s-Triazine, 2-(ethy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1, 3, 5-Triazine-2, 4-diamine, N, N'-bis(1-methylethyl)-6-(ethylthio)- | Dipropetryne [ISO-French] | GS 16068 | 6-(Ethylthio)-N, N'-bis(1-methylethyl)-1, 3, 5-triazine-2, 4-diamine | 6-(ethylthio)-N2, N4-diisopropyl-1, 3, 5-triazine-2, 4-diamine | s-Triazine, 2-(ethy

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCSC1=NC(=NC(=N1)NC(C)C)NC(C)C
• IUPAC Name: 6-ethylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
• InChIKey: NPWMZOGDXOFZIN-UHFFFAOYSA-N
• INCHI: 1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
• Isómeros SMILES: CCSC1=NC(=NC(=N1)NC(C)C)NC(C)C
• WGK Alemania: 2
• RTECS: XY4100000
• Número ONU: 3077
• Peso molecular: 255.38
• Beilstein: 614796
• Reaxy-Rn: 614796
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=614796&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: Alkyl-2-thio-S-triazines
• Alternative Parents: Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-2-thio-s-triazine - Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-2-thio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a S-alkyl group.
• External Descriptors: Triazine 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

Propiedades químicas y físicas

• Peso molecular: 255.390 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 255.152 Da
• Monoisotopic Mass: 255.152 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 194.000
• 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. Jilong Li, Fengze Wu, Yupu Zhang, Ji Feng, Xiujuan Wang, Yi Yang, Zhibing Wang, Hanqi Zhang.  (2022)  Application of supramolecular solvent based on the surface-active ionic liquid in dispersive liquid–liquid microextraction of triazine herbicides in tea samples.  FOOD CHEMISTRY,      [PMID:36001927] [10.1016/j.foodchem.2022.133901]

2. Wenqiang Jing, Yanying Zhou, Jiaqin Wang, Miao Ni, Wentao Bi, David Da Yong Chen.  (2019)  Dispersive Magnetic Solid-Phase Extraction Coupled to Direct Analysis in Real Time Mass Spectrometry for High-Throughput Analysis of Trace Environmental Contaminants.  ANALYTICAL CHEMISTRY,      [PMID:31373488] [10.1021/acs.analchem.9b02197]

3. Xinpei Li, Shigang Wei, Ying Sun, Qun Sun, Li Liang, Bo Zhang, Huilan Piao, Daqian Song, Xinghua Wang.  (2016)  Glass slides functionalized by 1-carboxyethyl-3-methylimidazolium chloride for the determination of triazine herbicides in rice using high-performance liquid chromatography.  JOURNAL OF SEPARATION SCIENCE,  39  (23): (4585-4591).  [PMID:27696729] [10.1002/jssc.201600861]

4. Xinpei Li, Yuanpeng Wang, Qun Sun, Bo Xu, Yong Yu, Xinghua Wang.  (2015)  Molecularly imprinted solid phase extraction in a syringe filter for determination of triazine herbicides in Radix Paeoniae Alba by ultra-fast liquid chromatography.  TALANTA,      [PMID:26653483] [10.1016/j.talanta.2015.11.027]