Terbutylazine-desethyl-2-hydroxy - ≥95% , CAS No.66753-06-8

CAS: 66753-06-8 Cat. No.: T1021775 Molecular Weight: 183.21 PubChem CID: 135612794

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC1=NC(=O)NC(=N1)N
• IUPAC Name: 6-amino-4-(tert-butylamino)-1H-1,3,5-triazin-2-one
• InChIKey: NUISVCFZNCYUIM-UHFFFAOYSA-N
• INCHI: 1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
• Isomeric SMILES: CC(C)(C)NC1=NC(=O)NC(=N1)N
• PubChem CID: 135612794
• Molecular Weight: 183.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinones
• Alternative Parents: Secondary alkylarylamines Aminotriazines 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Amino-1,3,5-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - Triazinone - 1,3,5-triazine - Heteroaromatic compound - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinones. These are compounds containing a triazine ring which bears a ketone group a carbon atom.
• External Descriptors: diamino-1,3,5-triazine - heteroaryl hydroxy compound

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

• Molecular Weight: 183.210 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 183.112 Da
• Monoisotopic Mass: 183.112 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 286.000
• 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