Hydroxymethyl Dasatinib - ≥95% , CAS No.910297-58-4

CAS: 910297-58-4 Cat. No.: H344766 Fórmula: C₂₂H₂₆ClN₇O₃S Peso molecular: 504.00

GRADE & PURITY ≥95%

Synonyms

5-Thiazolecarboxamide, N-(2-chloro-6-(hydroxymethyl)phenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)- | BMS-749426 | N-(2-Chloro-6-(hydroxymethyl)phenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

An oxidative metabolite of Dasatinib (M24 metabolite). It is used in the treatment of cancers and immune diseases.

Specifications

Sinónimos

5-Thiazolecarboxamide, N-(2-chloro-6-(hydroxymethyl)phenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)- | BMS-749426 | N-(2-Chloro-6-(hydroxymethyl)phenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 528774726
• Sorrisos canónicos: CC1=NC(=CC(=N1)N2CCN(CC2)CCO)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)CO
• IUPAC Name: N-[2-chloro-6-(hydroxymethyl)phenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• InChIKey: KZNOWBHQESWSTD-UHFFFAOYSA-N
• INCHI: 1S/C22H26ClN7O3S/c1-14-25-18(11-19(26-14)30-7-5-29(6-8-30)9-10-31)27-22-24-12-17(34-22)21(33)28-20-15(13-32)3-2-4-16(20)23/h2-4,11-12,31-32H,5-10,13H2,1H3,(H,28,33)(H,24,25,26,27)
• SMILES isoméricas: CC1=NC(=CC(=N1)N2CCN(CC2)CCO)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)CO
• Peso molecular: 504.00
• Reaxy-Rn: 11335106
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11335106&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: N-arylpiperazines 2-heteroaryl carboxamides Benzyl alcohols Dialkylarylamines Thiazolecarboxamides Aminopyrimidines and derivatives N-alkylpiperazines 2,5-disubstituted thiazoles Chlorobenzenes Aryl chlorides Imidolactams 2-amino-1,3-thiazoles Heteroaromatic compounds 1,2-aminoalcohols Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Organic oxides Primary alcohols Aromatic alcohols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-arylpiperazine - 2-heteroaryl carboxamide - Benzyl alcohol - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Aminopyrimidine - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Pyrimidine - 1,3-thiazol-2-amine - Imidolactam - Thiazole - Azole - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Tertiary aliphatic amine - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Organoheterocyclic compound - Alkanolamine - Azacycle - Carboxylic acid derivative - Organochloride - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Aromatic alcohol - Organic oxygen compound - Primary alcohol - Amine - Hydrocarbon derivative - Alcohol - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Propriedades químicas e físicas

• Solubilidade: Soluble in methanol, DMSO, and chloroform.
• Índice de refração: n20D1.71 (Predicted)
• Ponto de fusão (°C): 191-195° C
• Peso molecular: 504.000 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 503.151 Da
• Monoisotopic Mass: 503.151 Da
• Topological Polar Surface Area: 155.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 660.000
• 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