4,6-dimethoxy-N-(2-nitrophenyl)-1,3,5-triazin-2-amine - ≥98% , CAS No.27315-30-6

CAS: 27315-30-6 Cat. No.: D951927 Molecular Weight: 277.240

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=NC(=NC(=N1)NC2=CC=CC=C2[N+](=O)[O-])OC
• IUPAC Name: 4,6-dimethoxy-N-(2-nitrophenyl)-1,3,5-triazin-2-amine
• InChIKey: XTICTMRRDFLWTA-UHFFFAOYSA-N
• INCHI: 1S/C11H11N5O4/c1-19-10-13-9(14-11(15-10)20-2)12-7-5-3-4-6-8(7)16(17)18/h3-6H,1-2H3,(H,12,13,14,15)
• Molecular Weight: 277.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines 2-methoxy-1,3,5-triazines Aminotriazines Alkyl aryl ethers Heteroaromatic compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Nitroaromatic compound - Aniline or substituted anilines - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - 1,3,5-triazine - Triazine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Ether - Azacycle - Organic oxoazanium - Secondary amine - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Chemical and Physical Properties

• Molecular Weight: 277.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 277.081 Da
• Monoisotopic Mass: 277.081 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 314.000
• 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