5-Dibenzosuberenone - ≥97%(GC) , CAS No.2222-33-5

CAS: 2222-33-5 Cat. No.: D133741 Molecular Weight: 206.24 Beilstein Registry Number: 743171 EC Number: 218-737-3

GRADE & PURITY ≥97%(GC)

Synonyms

NSC 86151 | 5H-Dibenzo[a,d]cycloheptenone | FT-0602562 | Dibenzo[b,f]cyclohepten-1-one | MFCD00003588 | PD014063 | 2,3:6,7-Dibenzosuberen-4-on-1 | DIBENZOCYCLOHEPTENONE [USP IMPURITY] | EC 218-737-3 | EINECS 218-737-3 | cid_16679 | W-107494 | 4-07-00-0173

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC 86151 | 5H-Dibenzo[a, d]cycloheptenone | FT-0602562 | Dibenzo[b, f]cyclohepten-1-one | MFCD00003588 | PD014063 | 2, 3:6, 7-Dibenzosuberen-4-on-1 | DIBENZOCYCLOHEPTENONE [USP IMPURITY] | EC 218-737-3 | EINECS 218-737-3 | cid_16679 | W-107494 | 4-07-00-0173

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488182278
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182278
• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=O
• IUPAC Name: tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
• InChIKey: SNVTZAIYUGUKNI-UHFFFAOYSA-N
• INCHI: 1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3C2=O
• WGK Germany: 3
• RTECS: HP1147500
• Molecular Weight: 206.24
• Beilstein: 743171
• Reaxy-Rn: 743171
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=743171&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Class Tropones

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Class: Tropones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropones
• Alternative Parents: Benzenoids Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tropone - Benzenoid - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone 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)

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

Associated Targets(non-human)

skn-1 Protein skinhead-1 (1832 Activities)

Discover Target: skn-1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, ethyl acetate. Insoluble in water.
• Boil Point(°C): 210°C/3mmHg
• Melt Point(°C): 88.0-91.0℃
• Molecular Weight: 206.240 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 206.073 Da
• Monoisotopic Mass: 206.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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

References

1. Zhang Yu, Zheng Jianzhi, Li Xijuan, Wu Ying, Zhang Ke.  (2023)  Stoichiometric Imbalance-promoted Step-growth Polymerization Based on Self-accelerating Three-component Reaction.  CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,  39  (5): (822-828).  [PMID:] [10.1007/s40242-023-3173-3]