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

CAS: 1082954-71-9 Cat. No.: A287221 Molecular Weight: 327.42

GRADE & PURITY ≥98%(HPLC)

Synonyms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent histamine H4receptor antagonist (pKivalues are 8.24 and 8.47 in human and rat H4receptors respectively). Displays 162-fold, 620-fold, and > 1600-fold selectivity over human H3, H1and H2receptors. Blocks zymosan-induced neutrophil reflux and attenua

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1CC[C@@H]2[C@H](C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N
• Molecular Weight: 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
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

HRH4 Tchem Histamine H4 receptor (1 Activities)

Discover Target: HRH4

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 32.74, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 32.74, Max Conc. mM: 100
• Molecular Weight: 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