Atraton - analytical standard , CAS No.1610-17-9

CAS: 1610-17-9 Cat. No.: A114433 Summenformel: C₉H₁₇N₅O Molekulargewicht: 211.26 EG-Nummer: 216-547-5

QUALITÄT & REINHEIT Analytical standard

Synonyms

Atraton|1610-17-9|Gesatamin|Atroton|ATRATONE|Atraton [ISO]|Geigy 32,293|2-Methoxy-4-ethylamino-6-isopropylamino-s-triazine|2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine|N2-Ethyl-N4-isopropyl-6-methoxy-1,3,5-triazine-2,4-diamine|2-Ethylamino-4-isoprop

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

Atraton | 1610-17-9 | Gesatamin | Atroton | ATRATONE | Atraton [ISO] | Geigy 32,293 | 2-Methoxy-4-ethylamino-6-isopropylamino-s-triazine | 2-Methoxy-4-isopropylamino-6-ethylamino-S-triazine | N2-Ethyl-N4-isopropyl-6-methoxy-1,3,5-triazine-2,4-diamine | 2-Ethylamino-4-isoprop

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

508817043

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508817043

Kanonisches Lächeln

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)

Isomere SMILES

CCNC1=NC(=NC(=N1)OC)NC(C)C

Molekulargewicht

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
    • Klasse Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 94～96℃
• Molekulargewicht: 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