2-(3-Carboxyanilino)-4,6-dichloro-1,3,5-triazine - ≥95%(T) , CAS No.26940-56-7

CAS: 26940-56-7 Cat. No.: C153403 Molecular Weight: 285.08 EC Number: 679-615-7

GRADE & PURITY ≥95%(T)

Synonyms

D89350 | 3-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzoic acid # | m-((4,6-Dichloro-1,3,5-triazin-2-yl)amino)benzoic acid | 3-(4,6-dichloro-1,3,5-triazin-2-ylamino)benzoic acid | FT-0708124 | DTXSID40347724 | 3-((4,6-Dichloro-1,3,5-triazin-2-yl)amino)ben

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

D89350 | 3-[(4, 6-Dichloro-1, 3, 5-triazin-2-yl)amino]benzoic acid # | m-((4, 6-Dichloro-1, 3, 5-triazin-2-yl)amino)benzoic acid | 3-(4, 6-dichloro-1, 3, 5-triazin-2-ylamino)benzoic acid | FT-0708124 | DTXSID40347724 | 3-((4, 6-Dichloro-1, 3, 5-triazin-2-yl)amino)ben

Specifications & Purity

≥95%(T)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(T)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC2=NC(=NC(=N2)Cl)Cl)C(=O)O
• IUPAC Name: 3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzoic acid
• InChIKey: WQKKRBIBVKBSPV-UHFFFAOYSA-N
• INCHI: 1S/C10H6Cl2N4O2/c11-8-14-9(12)16-10(15-8)13-6-3-1-2-5(4-6)7(17)18/h1-4H,(H,17,18)(H,13,14,15,16)
• Isomeric SMILES: C1=CC(=CC(=C1)NC2=NC(=NC(=N2)Cl)Cl)C(=O)O
• Molecular Weight: 285.08
• Reaxy-Rn: 54099546
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=54099546&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids Aniline and substituted anilines Benzoyl derivatives Aminotriazines Chloro-s-triazines Aryl chlorides Heteroaromatic compounds Amino acids Secondary amines Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Chloro-s-triazine - Halo-s-triazine - Amino-1,3,5-triazine - Aminotriazine - Aryl halide - Triazine - Aryl chloride - 1,3,5-triazine - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 285.080 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 283.987 Da
• Monoisotopic Mass: 283.987 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• 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