Saracatinib Difumarate - ≥99% , CAS No.893428-72-3

CAS: 893428-72-3 Cat. No.: S1313143 Número EC: 641-395-5 PubChem CID: 44195703

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)CCOC2=CC3=C(C(=C2)OC4CCOCC4)C(=NC=N3)NC5=C(C=CC6=C5OCO6)Cl.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
• InChIKey: OQXMMAQEMJUIQM-LVEZLNDCSA-N
• INCHI: 1S/C27H32ClN5O5.2C4H4O4/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22;2*5-3(6)1-2-4(7)8/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• Isómeros SMILES: CN1CCN(CC1)CCOC2=CC3=C(C(=NC=N3)NC4=C(C=CC5=C4OCO5)Cl)C(=C2)OC6CCOCC6.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
• CAS alternativo: 893428-72-3
• PubChem CID: 44195703
• Términos de entrada MeSH: 4-Quinazolinamine, N-(5-chloro-1,3-benzodioxol-4-yl)-7-(2-(4-methyl-1- piperazinyl)ethoxy)-5-((tetrahydro-2H-pyran-4-yl)oxy)-;AZD 0530;AZD-0530;AZD0530;AZD0530 Difumarate;N-(5-chloro-1,3-benzodioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-((tetrahydr

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Benzodioxoles Alkyl aryl ethers Aminopyrimidines and derivatives N-methylpiperazines Unsaturated fatty acids Oxanes Aryl chlorides Benzenoids Imidolactams Dicarboxylic acids and derivatives Heteroaromatic compounds Trialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Oxacyclic compounds Acetals Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Quinazolinamine - Benzodioxole - Alkyl aryl ether - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Dicarboxylic acid or derivatives - Oxane - Piperazine - Pyrimidine - Unsaturated fatty acid - Benzenoid - Imidolactam - Fatty acid - Fatty acyl - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Acetal - Azacycle - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 774.200 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 12
• Exact Mass: 773.231 Da
• Monoisotopic Mass: 773.231 Da
• Topological Polar Surface Area: 240.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 862.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

XLogP3