GRADE & PURITY ≥98%

Synonyms

Atrazine-desethylhydroxy | AKOS006281855 | (6Z)-4-imino-6-[(propan-2-yl)imino]-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol | J-012923 | Atrazine-desethyl-2-hydroxy | Atrazine-desethyl-2-hydroxy 100 microg/mL in Acetonitrile | 4-amino-6-(propan-2-ylamino)-1,3,5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Atrazine-desethylhydroxy | AKOS006281855 | (6Z)-4-imino-6-[(propan-2-yl)imino]-1, 4, 5, 6-tetrahydro-1, 3, 5-triazin-2-ol | J-012923 | Atrazine-desethyl-2-hydroxy | Atrazine-desethyl-2-hydroxy 100 microg/mL in Acetonitrile | 4-amino-6-(propan-2-ylamino)-1, 3, 5-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773367
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773367
• Canonical Smiles: CC(C)NC1=NC(=O)NC(=N1)N
• IUPAC Name: 6-amino-4-(propan-2-ylamino)-1H-1,3,5-triazin-2-one
• InChIKey: GCKLGRUZDXSATG-UHFFFAOYSA-N
• INCHI: 1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
• Isomeric SMILES: CC(C)NC1=NC(=O)NC(=N1)N
• Molecular Weight: 169.18
• Reaxy-Rn: 55071537
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55071537&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazines
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,3,5-triazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.
• External Descriptors: s-triazine

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): >310° C
• Molecular Weight: 169.190 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 169.096 Da
• Monoisotopic Mass: 169.096 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 255.000
• 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