A 987306 - ≥98%(HPLC) , CAS No.1082954-71-9

CAS: 1082954-71-9 Cat. No.: A287221 Peso molecular: 327.42

GRADE & PURITY ≥98%(HPLC)

Synonyms

cis-4-(piperazin-1-il)-5,6,7a,8,9,9,10,11,11a-octahidro benzofuro[2,3-h]quinazolin-2-amina | AKOS040744968 | A 987306 | SCHEMBL602748 | BDBM50361013 | Benzofuro[2,3-H)quinazolin-2-amine, 5,6,7a,8,9,9,10,11,11,11a-octahydro-4-(1-piperazinyl)-, (7aR,11aR)-r

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

cis-4-(piperazin-1-il)-5, 6, 7a, 8, 9, 9, 10, 11, 11a-octahidro benzofuro[2, 3-h]quinazolin-2-amina | AKOS040744968 | A 987306 | SCHEMBL602748 | BDBM50361013 | Benzofuro[2, 3-H)quinazolin-2-amine, 5, 6, 7a, 8, 9, 9, 10, 11, 11, 11a-octahydro-4-(1-piperazinyl)-, (7aR, 11aR)-r

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potente antagonista de los receptores H4 de la histamina (los valores pK son 8, 24 y 8, 47 en los receptores H4 humanos y de rata, respectivamente). Presenta una selectividad de 162, 620 y > 1600 veces sobre los receptores H3, H1 y H2 humanos. Bloquea el re

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Tipo de acción

ANTAGONIST

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1CCC2C(C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N
• IUPAC Name: (7aR,11aR)-4-piperazin-1-yl-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-2-amine
• InChIKey: DJKJVWJQAVGLHJ-WCQYABFASA-N
• INCHI: 1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)/t11-,13+/m0/s1
• Isómeros SMILES: C1CC[C@@H]2[C@H](C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N
• Peso molecular: 327.42
• Reaxy-Rn: 19552616
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19552616&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Quinazolines Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Dihydrofurans Oxacyclic compounds Dialkylamines Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Quinazoline - Dialkylarylamine - Aminopyrimidine - Pyrimidine - Imidolactam - Dihydrofuran - Heteroaromatic compound - Secondary aliphatic amine - Oxacycle - Secondary amine - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an 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

Objetivos asociados (humanos)

HRH4 Tchem Histamine H4 receptor (1 Activities)

Discover Target: HRH4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 32.74, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 32.74, Max Conc. mM: 100
• Peso molecular: 327.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 327.206 Da
• Monoisotopic Mass: 327.206 Da
• Topological Polar Surface Area: 76.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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