Terbumeton - analytical standard , CAS No.33693-04-8

CAS: 33693-04-8 Cat. No.: T115078 Formula: C₁₀H₁₉N₅O Molecular Weight: 225.29 Beilstein Registry Number: 520400 EC Number: 251-637-8 PubChem CID: 36584

GRADE & PURITY Analytical standard

Synonyms

TERBUMETON|33693-04-8|Caragard|Terbuthylon|Karagard|Terbutone|Tribunil G 14259|GS 14259|1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy-|s-Triazine, 2-(tert-butylamino)-4-(ethylamino)-6-methoxy-|A 2591|2-tert-Butylamino-4-ethylamino-6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

TERBUMETON | 33693-04-8 | Caragard | Terbuthylon | Karagard | Terbutone | Tribunil G 14259 | GS 14259 | 1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy- | s-Triazine, 2-(tert-butylamino)-4-(ethylamino)-6-methoxy- | A 2591 | 2-tert-Butylamino-4-ethylamino-6

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528773192

Canonical Smiles

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

IUPAC Name

2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine

InChIKey

BCQMBFHBDZVHKU-UHFFFAOYSA-N

INCHI

1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

Isomeric SMILES

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

WGK Germany

3

RTECS

XY5020000

PubChem CID

36584

UN Number

3077

Molecular Weight

225.29

Beilstein

520400

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): 123-124°C
• Molecular Weight: 225.290 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 225.159 Da
• Monoisotopic Mass: 225.159 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 206.000
• 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