Dasatinib-d8 - Moligand™, ≥98%,≥98atom%D , CAS No.1132093-70-9

CAS: 1132093-70-9 Cat. No.: D341913 Molecular Weight: 496.05 EC Number: 875-671-3

GRADE & PURITY Moligand™, ≥98%,≥98atom%D

Synonyms

SCHEMBL13804153 | DTXSID30649385 | N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide | 1132093-70-9 | Dasatinib-d8 | J-002917 | N-(2-Chloro-6-methylph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Dasatinib-d8 is a deuterium labeled Dasatinib. Dasatinib is a dual Bcr-Abl and Src family tyrosine kinase inhibitor.

Specifications

Synonyms

SCHEMBL13804153 | DTXSID30649385 | N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2, 2, 3, 3, 5, 5, 6, 6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1, 3-thiazole-5-carboxamide | 1132093-70-9 | Dasatinib-d8 | J-002917 | N-(2-Chloro-6-methylph

Specifications & Purity

Moligand™, ≥98%, ≥98atom%D

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.

Grade

Moligand™

Purity

≥98%, ≥98atom%D

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• InChIKey: ZBNZXTGUTAYRHI-COMRDEPKSA-N
• INCHI: 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/i6D2,7D2,8D2,9D2
• Isomeric SMILES: [2H]C1(C(N(C(C(N1CCO)([2H])[2H])([2H])[2H])C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C)([2H])[2H])[2H]
• Alternate CAS: 302962-49-8(unlabelled)
• Molecular Weight: 496.05
• Reaxy-Rn: 9966762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9966762&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 Dialkylarylamines 2-heteroaryl carboxamides Thiazolecarboxamides Aminopyrimidines and derivatives Chlorobenzenes Toluenes N-alkylpiperazines 2,5-disubstituted thiazoles Imidolactams Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - N-arylpiperazine - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Aminopyrimidine - Halobenzene - Toluene - N-alkylpiperazine - Chlorobenzene - Pyrimidine - Piperazine - Aryl chloride - Imidolactam - 1,3-thiazol-2-amine - 1,4-diazinane - Aryl halide - Heteroaromatic compound - Thiazole - Azole - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Alkanolamine - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Amine - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary alcohol - 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

• Solubility: Soluble in Dimethyl Sulfoxide and Methanol
• Melt Point(°C): 272-274° C
• Molecular Weight: 496.100 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 495.206 Da
• Monoisotopic Mass: 495.206 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 642.000
• Isotope Atom Count: 8
• 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

References

1. Yao Liu, Zhichao He, Heng Liang, Minzhen Han, Jinxingyi Wang, Qian Liu, Yanping Guan.  (2023)  A high-throughput UHPLC-MS/MS method for the determination of eight anti-tumor drugs in plasma.  ANALYTICAL BIOCHEMISTRY,      [PMID:37429484] [10.1016/j.ab.2023.115230]