Azasetrón HCl - ≥99% , CAS No.123040-16-4

CAS: 123040-16-4 Cat. No.: A129701 Peso molecular: 386.27 Número EC: 692-159-3

GRADE & PURITY ≥99%

Synonyms

DTXSID00924358 | N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide Hydrochloride | (-)-6-Chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydroc

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

El HCl de azasetrón es un antagonista selectivo de los receptores 5-HT3 con un IC50 de 0,33 nM utilizado en el tratamiento de las náuseas y los vómitos inducidos por la quimioterapia del cáncer.
Un potente y selectivo antagonista del SR-3

Specifications

Sinónimos

DTXSID00924358 | N-1-Azabicyclo[2.2.2]-oct-3-yl-6-chloro-3, 4-dihydro-4-methyl-3-oxo-2H-1, 4-benzoxazine-8-carboxamide Hydrochloride | (-)-6-Chloro-4-methyl-3-oxo-3, 4-dihydro-2H-benzo[1, 4]oxazine-8-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide hydroc

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

El clorhidrato de Y-25130 es un potente y selectivo antagonista del SR-3. Este producto demostró ser un agente antiemético valioso para contrarrestar los efectos adversos observados en la terapia contra el cáncer, incluido el cisplatino. En estudios reali

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Nota

Siempre que sea posible, prepare y utilice las soluciones el mismo día. No obstante, si necesita preparar soluciones madre con antelación, le recomendamos que almacene la solución como alícuotas en viales herméticamente cerrados a -20°C. Por lo general, podrán utilizarse durante un mes. Antes de su uso, y antes de abrir el vial, le recomendamos que deje que el producto se equilibre a temperatura ambiente durante al menos 1 hora. ¿Necesita más consejos sobre solubilidad, uso y manipulación? Visite nuestra página de preguntas frecuentes (FAQ) para obtener más información.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride
• InChIKey: DBMKBKPJYAHLQP-UHFFFAOYSA-N
• INCHI: 1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
• Isómeros SMILES: CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.Cl
• Peso molecular: 386.27
• Reaxy-Rn: 5468610
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5468610&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Quinuclidines Alkyl aryl ethers Aryl chlorides Piperidines Benzenoids Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Quinuclidine - Alkyl aryl ether - Oxazinane - Piperidine - Benzenoid - Aryl chloride - Aryl halide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Ether - Carboxylic acid derivative - Azacycle - Oxacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (25 mg/ml), and DMSO (10 mM).
• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 301-303°C
• Peso molecular: 386.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 385.096 Da
• Monoisotopic Mass: 385.096 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 523.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3