Nrc-AN-019 - ≥98% , CAS No.879507-25-2

CAS: 879507-25-2 Cat. No.: N1319789 PubChem CID: 11562629

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
• InChIKey: LCPGCGAJBOWMIP-UHFFFAOYSA-N
• INCHI: 1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
• Isomeri SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC3=NC=CC(=N3)C4=CN=CC=C4
• CAS alternativo: 879507-25-2
• PubChem CID: 11562629
• Termini MeSH: NRC-AN-019

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Pyridinylpyrimidines Trifluoromethylbenzenes Benzamides Diaminotoluenes Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Alkyl fluorides Organofluorides Organooxygen compounds Amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Pyridinylpyrimidine - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Diaminotoluene - Benzoyl - Aniline or substituted anilines - Toluene - Aminopyrimidine - Pyrimidine - Pyridine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Alkyl halide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 517.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 517.134 Da
• Monoisotopic Mass: 517.134 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 743.000
• 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

Domande frequenti

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 879507-25-2. InChIKey LCPGCGAJBOWMIP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.