10-Cl-BBQ - ≥97%(HPLC) , CAS No.23982-76-5

CAS: 23982-76-5 Cat. No.: C286919 分子式: C₁₈H₉ClN₂O 分子量: 304.73 EC番号: 110-669-1

GRADE & PURITY ≥97%(HPLC)

Synonyms

10-Chloro-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one | 10ClBBQ

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

10-Chloro-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one | 10ClBBQ

仕様と純度

≥97%(HPLC)

生化学的・生理学的メカニズム

Potent aryl hydrocarbon receptor (AhR) agonist, discovered as a screening hit (IC50= 2.6 nM). Directly binds CD4+T cells to induce AhR-dependent Tregs. Suppresses IL-17 production and prevents insulitis in NOD mice.In vivohalf llife ~ 2 hours, orally bioa

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

AGONIST

純度

≥97%(HPLC)

名前と識別子

• パブケム・シド: 504760631
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504760631
• カノニカル・スマイル: C1=CC2=C3C(=C1)C4=NC5=C(N4C(=O)C3=CC=C2)C=C(C=C5)Cl
• IUPAC Name: 7-chloro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
• InChIKey: ZJESJVGSDQOZAT-UHFFFAOYSA-N
• INCHI: 1S/C18H9ClN2O/c19-11-7-8-14-15(9-11)21-17(20-14)12-5-1-3-10-4-2-6-13(16(10)12)18(21)22/h1-9H
• 異性体SMILES: C1=CC2=C3C(=C1)C4=NC5=C(N4C(=O)C3=CC=C2)C=C(C=C5)Cl
• 分子量: 304.73
• Reaxy-Rn: 269349
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=269349&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Isoquinolines and derivatives
      • Subclass Isoquinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Imidazo[1,2-a]pyridines Benzimidazoles Pyridinones N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Naphthalene - Benzimidazole - Imidazo[1,2-a]pyridine - Pyridinone - Aryl chloride - Aryl halide - N-substituted imidazole - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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

関連ターゲット（人間）

AHR Tclin Aryl hydrocarbon receptor (1 Activities)

Discover Target: AHR

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 0.3, Max Conc. mM: 1 with gentle warming
• 分子量: 304.700 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 304.04 Da
• Monoisotopic Mass: 304.04 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 484.000
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 23982-76-5, the molecular formula is C??H?ClN?O, and the molecular weight is 304.73 g/mol. InChIKey ZJESJVGSDQOZAT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.