N-Nitrosoatrazine - ≥95% , CAS No.56525-09-8

CAS: 56525-09-8 Cat. No.: N1338468 Formule: C₈H₁₃ClN₆O Poids moléculaire: 244.68 Numéro CE: 881-575-2 PubChem CID: 108077

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCN(C1=NC(=NC(=N1)NC(C)C)Cl)N=O

IUPAC Name

N-[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-N-ethylnitrous amide

InChIKey

WQSMQGITEZLGKF-UHFFFAOYSA-N

INCHI

1S/C8H13ClN6O/c1-4-15(14-16)8-12-6(9)11-7(13-8)10-5(2)3/h5H,4H2,1-3H3,(H,10,11,12,13)

Isomères SMILES

CCN(C1=NC(=NC(=N1)NC(C)C)Cl)N=O

PubChem CID

108077

Poids moléculaire

244.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-aliphatic s-triazines
• Alternative Parents: Secondary alkylarylamines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Organic N-nitroso compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chloro-s-triazine - Halo-s-triazine - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - Aryl chloride - Aryl halide - 1,3,5-triazine - Heteroaromatic compound - Organic n-nitroso compound - Organic nitroso compound - Secondary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• External Descriptors: Not available

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

Propriétés chimiques et physiques

• Poids moléculaire: 244.680 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 244.084 Da
• Monoisotopic Mass: 244.084 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 229.000
• 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