JHU 37160 - ≥98%(HPLC) , CAS No.2369979-68-8

CAS: 2369979-68-8 Cat. No.: J288154 Molecular Weight: 358.85

GRADE & PURITY ≥98%(HPLC)

Synonyms

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

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

High affinity and highly potent activator of hM3Dqand hM4DiDREADDs (Kivalues are 1.9 nM and 3.6 nM for hM3Dqand hM4Diin vitro, respectively; EC50values are 18.5 nM and 0.2 nM for hM3Dqand hM4Diin vitro, respectively). Displays approximately 25-fold higher

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504773550
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773550
• Canonical Smiles: CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C=CC=C4F
• IUPAC Name: 3-chloro-6-(4-ethylpiperazin-1-yl)-10-fluoro-11H-benzo[b][1,4]benzodiazepine
• InChIKey: SWSCWOSASZXIRK-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClFN4/c1-2-24-8-10-25(11-9-24)19-14-4-3-5-15(21)18(14)22-16-7-6-13(20)12-17(16)23-19/h3-7,12,22H,2,8-11H2,1H3
• Molecular Weight: 358.85
• Reaxy-Rn: 34970285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34970285&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines N-alkylpiperazines Imidolactams Benzenoids Trialkylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - N-alkylpiperazine - Imidolactam - Benzenoid - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 17.94, Max Conc. mM: 50
• Molecular Weight: 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