Atraton - ≥97% , CAS No.1610-17-9

CAS: 1610-17-9 Cat. No.: A140631 Molecular Weight: 211.26 EC Number: 216-547-5

GRADE & PURITY ≥97%

Synonyms

Atraton | Atraton [ISO] | C19098 | G32293 | G-32293 | s-Triazine, 2-(ethylamino)-4-(isopropylamino)-6-methoxy- | 2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine | AI3-60360 | 2methoxy-4-ethylamino-6-isopropylamino-s-triazine | 2-methoxy-4-(1-methylethy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Atraton | Atraton [ISO] | C19098 | G32293 | G-32293 | s-Triazine, 2-(ethylamino)-4-(isopropylamino)-6-methoxy- | 2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine | AI3-60360 | 2methoxy-4-ethylamino-6-isopropylamino-s-triazine | 2-methoxy-4-(1-methylethy

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182110
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182110
• Canonical Smiles: CCNC1=NC(=NC(=N1)OC)NC(C)C
• IUPAC Name: 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
• InChIKey: PXWUKZGIHQRDHL-UHFFFAOYSA-N
• INCHI: 1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
• Isomeric SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)C
• Molecular Weight: 211.26
• Reaxy-Rn: 613098
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=613098&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: 2-methoxy-1,3,5-triazines Secondary alkylarylamines N-aliphatic s-triazines Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-diamine-s-triazine - 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - 1,3,5-triazine - Heteroaromatic compound - Ether - Secondary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• 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

Chemical and Physical Properties

• Melt Point(°C): 94～96℃
• Molecular Weight: 211.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 211.143 Da
• Monoisotopic Mass: 211.143 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 178.000
• 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

References

1. Yuze Xie, Mingwei Wang, Xi Chen, Shufen Wang, Dandan Han, Yehong Han, Hongyuan Yan.  (2019)  3-Aminophenol-glyoxylic acid resin for the determination of triazine herbicides in tomatoes.  ANALYTICA CHIMICA ACTA,      [PMID:30926030] [10.1016/j.aca.2019.01.062]

2. Li Liang, Xinghua Wang, Ying Sun, Pinyi Ma, Xinpei Li, Huilan Piao, Yanxiao Jiang, Daqian Song.  (2017)  Magnetic solid-phase extraction of triazine herbicides from rice using metal-organic framework MIL-101(Cr) functionalized magnetic particles.  TALANTA,      [PMID:29310269] [10.1016/j.talanta.2017.11.017]

3. Li Xinpei, Wang Yuanpeng, Sun Qun, Xu Bo, Yang Zhaoqing, Wang Xinghua.  (2016)  Molecularly Imprinted Dispersive Solid-Phase Extraction for the Determination of Triazine Herbicides in Grape Seeds by High-Performance Liquid Chromatography.  JOURNAL OF CHROMATOGRAPHIC SCIENCE,  54  (5): (871-877).  [PMID:27013667] [10.1093/chromsci/bmw018]

4. Yang Xu, Jingyi Bao, Yuhan Ning, Weiping Wang, Ai-jun Wang, Jiu-ju Feng.  (2024)  Porous poly(bismaleimide-co-divinylbenzene) microspheres as dispersive solid-phase extraction adsorbent coupled to high-performance liquid chromatography for the determination of triazine herbicide residues in vegetable samples.  JOURNAL OF SEPARATION SCIENCE,  47  (5): (2300746).  [PMID:38471966] [10.1002/jssc.202300746]