4,5-Diazafluoren-9-one - ≥98% , CAS No.50890-67-0

CAS: 50890-67-0 Cat. No.: D121111 Peso molecular: 182.18 Número EC: 625-596-5

GRADE & PURITY ≥98%

Synonyms

DTXSID10321556 | FT-0660603 | SCHEMBL579998 | AC-7580 | F16183 | MLS000090242 | 5H-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridin-5-one | 4,5-Diazafluoren-9-one, 97% | D4255 | STK776260 | SY019735 | 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hex

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID10321556 | FT-0660603 | SCHEMBL579998 | AC-7580 | F16183 | MLS000090242 | 5H-pyrido[3', 2':4, 5]cyclopenta[1, 2-b]pyridin-5-one | 4, 5-Diazafluoren-9-one, 97% | D4255 | STK776260 | SY019735 | 3, 13-diazatricyclo[7.4.0.02, 7]trideca-1(9), 2(7), 3, 5, 10, 12-hex

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504758519
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758519
• Sonrisas canónicas: C1=CC2=C(C3=C(C2=O)C=CC=N3)N=C1
• IUPAC Name: 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
• InChIKey: PFMTUGNLBQSHQC-UHFFFAOYSA-N
• INCHI: 1S/C11H6N2O/c14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h1-6H
• Isómeros SMILES: C1=CC2=C(C3=C(C2=O)C=CC=N3)N=C1
• WGK Alemania: 3
• Peso molecular: 182.18
• Reaxy-Rn: 134452
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=134452&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl ketone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATXN2 Tbio Ataxin-2 (54410 Activities)

Discover Target: ATXN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in dichloromethane, tetrahydrofuran, chloroform, benzene, toluene and polar organic solvents. Insoluble in diethyl ether and alkanes.
• Sensibilidad: heat sensitive
• Punto de fusión (°C): 214.0 to 218.0 °C
• Peso molecular: 182.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 182.048 Da
• Monoisotopic Mass: 182.048 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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

Referencias

1. Weiyu Zhang, Wenwen Wang, Dong Xie, Jie Li, Hong Li, Jingxuan Dai, Yi Tang, Tianqi Yang, Weiyi Jin, Panpan Zhou, Chenliang Gong.  (2024)  Sulfonating and polyhedral oligomeric silsesquioxane crosslinking in one step to build multiple proton pathways for proton exchange membrane fuel cells over a wide temperature range.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2024.235410]

2. Yunkai Sun, Qingqing Song, Meng Cao, Chunhong Tan, Xiao-Feng Wang, Kejie Du, Yuheng Zhang, Yi Ding, Xiaoqiang Xue.  (2025)  Functional multi-nuclear copper complexes containing N and O ligands: Syntheses, crystal structures, and DNA binding studies.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.144086]