JHU 37152 - 10mM in DMSO , CAS No.2369979-67-7

CAS: 2369979-67-7 Cat. No.: J422779 Formule: C₁₉H₂₀ClFN₄ Poids moléculaire: 358.85

GRADE & PURITY 10mM in DMSO

Synonyms

8-Chloro-11-(4-ethylpiperazin-1-yl)-1-fluoro-5H-dibenzo[b,e][1,4]diazepine

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonymes

8-Chloro-11-(4-ethylpiperazin-1-yl)-1-fluoro-5H-dibenzo[b,e][1,4]diazepine

Spécifications et pureté

10mM in DMSO

Mécanismes biochimiques et physiologiques

High affinity and highly potent activator of hM3Dqand hM4DiDREADDs (Kivalues are 1.8 nM and 8.7 nM for hM3Dqand hM4Diin vitro, respectively; EC50values are 5 nM and 0.5 nM for hM3Dqand hM4Diin vitro, respectively). Selectively displaces [3H]clozapine from

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

AGONIST

Noms et identifiants

Pubchem Sid

528764981

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528764981

Sourires canoniques

CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C(=CC=C4)F

IUPAC Name

3-chloro-6-(4-ethylpiperazin-1-yl)-7-fluoro-11H-benzo[b][1,4]benzodiazepine

InChIKey

NZMZJNNWMSYDNX-UHFFFAOYSA-N

INCHI

1S/C19H20ClFN4/c1-2-24-8-10-25(11-9-24)19-18-14(21)4-3-5-16(18)22-15-7-6-13(20)12-17(15)23-19/h3-7,12,22H,2,8-11H2,1H3

Poids moléculaire

358.85

Reaxy-Rn

34970282

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34970282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzodiazepines
      • Subclass Dibenzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines N-alkylpiperazines 1,4-diazepines Imidolactams Benzenoids Trialkylamines Vinyl fluorides Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Dialkylamines Chloroalkenes Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - N-alkylpiperazine - Para-diazepine - Imidolactam - Benzenoid - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Fluoroalkene - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Vinyl chloride - Secondary amine - Secondary aliphatic amine - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine 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

Propriétés chimiques et physiques

• Poids moléculaire: 358.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 358.136 Da
• Monoisotopic Mass: 358.136 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 494.000
• 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