Dasatinib metabolite M6 - Moligand™,≥97% , CAS No.910297-53-9

CAS: 910297-53-9 Cat. No.: D357175 Molecular Weight: 501.99

GRADE & PURITY Moligand™, ≥97%

Synonyms

Dasatinib Carboxylic Acid | 4-[6-[[5-[[(2-Chloro-6-methylphenyl)amino]carbonyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazineacetic Acid | MS-29323 | 83FL89EU88 | 2-(4-(6-((5-((2-Chloro-6-methyl-phenyl)carbamoyl)thiazol-2-yl)amino)-2-methyl-pyri

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Dasatinib Carboxylic Acid is an oxidative metabolite of Dasatinib (M6 metabolite).

Dasatinib metabolite M6 is an oxidative metabolite of Dasatinib (HY-10181). Dasatinib is a potent and dual Bcr-Abl and Src family tyrosine kinase inhibitor

Specifications

Synonyms

Dasatinib Carboxylic Acid | 4-[6-[[5-[[(2-Chloro-6-methylphenyl)amino]carbonyl]-2-thiazolyl]amino]-2-methyl-4-pyrimidinyl]-1-piperazineacetic Acid | MS-29323 | 83FL89EU88 | 2-(4-(6-((5-((2-Chloro-6-methyl-phenyl)carbamoyl)thiazol-2-yl)amino)-2-methyl-pyri

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CC(=O)O
• IUPAC Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
• InChIKey: VMCDXJFWSYUNPO-UHFFFAOYSA-N
• INCHI: 1S/C22H24ClN7O3S/c1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(34-16)27-17-10-18(26-14(2)25-17)30-8-6-29(7-9-30)12-19(31)32/h3-5,10-11H,6-9,12H2,1-2H3,(H,28,33)(H,31,32)(H,24,25,26,27)
• Isomeric SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CC(=O)O
• Molecular Weight: 501.99
• Reaxy-Rn: 11335103
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11335103&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: N-arylpiperazines Alpha amino acids Thiazolecarboxamides 2-heteroaryl carboxamides Dialkylarylamines 2,5-disubstituted thiazoles Toluenes N-alkylpiperazines Aminopyrimidines and derivatives Chlorobenzenes 2-amino-1,3-thiazoles Imidolactams Aryl chlorides Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Trialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-arylpiperazine - Alpha-amino acid - Alpha-amino acid or derivatives - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Aminopyrimidine - Halobenzene - Toluene - Chlorobenzene - N-alkylpiperazine - 1,4-diazinane - Aryl chloride - Imidolactam - Pyrimidine - Piperazine - 1,3-thiazol-2-amine - Aryl halide - Thiazole - Azole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): >192° C (dec.)
• Molecular Weight: 502.000 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 501.135 Da
• Monoisotopic Mass: 501.135 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 714.000
• 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