WAY-632963 - ≥97% , CAS No.900640-73-5

CAS: 900640-73-5 Cat. No.: W418225 Fórmula: C₁₁H₁₂ClN₃O Peso molecular: 237.68548 PubChem CID: 135435540

GRADE & PURITY ≥97%

Synonyms

7-Chloro-2-((ethylamino)methyl)quinazolin-4(3H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Aurora kinase A inhibitor

Specifications

Sinónimos

7-Chloro-2-((ethylamino)methyl)quinazolin-4(3H)-one

Especificações e pureza

≥97%

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

≥97%

Propriedades do produto

ALogP

1.312

Contagem HBD

2

Ligação rotativa

3

Nomes e identificadores

Pubchem Sid

528768262

Sorrisos canónicos

CCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1

IUPAC Name

7-chloro-2-(ethylaminomethyl)-3H-quinazolin-4-one

InChIKey

KWJMYQSOZZPHLB-UHFFFAOYSA-N

INCHI

1S/C11H12ClN3O/c1-2-13-6-10-14-9-5-7(12)3-4-8(9)11(16)15-10/h3-5,13H,2,6H2,1H3,(H,14,15,16)

SMILES isoméricas

CCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1

PubChem CID

135435540

Peso molecular

237.68548

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Aralkylamines Benzenoids Aryl chlorides Vinylogous amides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Aralkylamine - Aryl chloride - Aryl halide - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 237.680 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 237.067 Da
• Monoisotopic Mass: 237.067 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 306.000
• 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