Dasatinib Carboxylic Acid Ethyl Ester - ≥95% , CAS No.910297-62-0

CAS: 910297-62-0 Cat. No.: D1239271 Peso molecular: 530.04 PubChem CID: 57940725

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C
• IUPAC Name: ethyl 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetate
• InChIKey: LTKNTZZGCSNLFZ-UHFFFAOYSA-N
• INCHI: 1S/C24H28ClN7O3S/c1-4-35-21(33)14-31-8-10-32(11-9-31)20-12-19(27-16(3)28-20)29-24-26-13-18(36-24)23(34)30-22-15(2)6-5-7-17(22)25/h5-7,12-13H,4,8-11,14H2,1-3H3,(H,30,34)(H,26,27,28,29)
• Isómeros SMILES: CCOC(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C
• PubChem CID: 57940725
• Peso molecular: 530.04

Taxonomic Classification

Taxonomy Tree

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

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

Propiedades químicas y físicas

• Peso molecular: 530.000 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 529.166 Da
• Monoisotopic Mass: 529.166 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 744.000
• 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