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55579-68-5,MFCD02067868
Catalog No.:AA00D8SW

55579-68-5 | 5-(2-Chlorophenyl)cyclohexane-1,3-dione

Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
95%
in stock  
$117.00   $82.00
- +
250mg
95%
in stock  
$218.00   $153.00
- +
1g
95%
in stock  
$570.00   $399.00
- +
5g
95%
in stock  
$2,550.00   $1,785.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA00D8SW
Chemical Name:
5-(2-Chlorophenyl)cyclohexane-1,3-dione
CAS Number:
55579-68-5
Molecular Formula:
C12H11ClO2
Molecular Weight:
222.6675
MDL Number:
MFCD02067868
SMILES:
O=C1CC(=O)CC(C1)c1ccccc1Cl
Properties
Properties
 
BP:
367.6°C at 760 mmHg  
Form:
Solid  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
259  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
2  
Rotatable Bond Count:
1  
XLogP3:
2  

Downstream Synthesis Route

[1]Kesten,StephenJ.;Degnan,MargaretJ.;Hung,Jocelyn;McNamara,DennisJ.;Ortwine,DanielF.;etal.[JournalofMedicinalChemistry,1992,vol.35,#19,p.3429-3447]

C13H9ClO4(2-)*2Na(1+) 
  55579-68-5 

[1]Kesten,StephenJ.;Degnan,MargaretJ.;Hung,Jocelyn;McNamara,DennisJ.;Ortwine,DanielF.;etal.[JournalofMedicinalChemistry,1992,vol.35,#19,p.3429-3447]

[1]Duerckheimer;Raether;Seliger;Seidenath[Arzneimittel-Forschung/DrugResearch,1980,vol.30,#7,p.1041-1046]

[2]Kesten,StephenJ.;Degnan,MargaretJ.;Hung,Jocelyn;McNamara,DennisJ.;Ortwine,DanielF.;etal.[JournalofMedicinalChemistry,1992,vol.35,#19,p.3429-3447]

[1]Tamura,Y.etal.[JournalofMedicinalChemistry,1977,vol.20,p.709-714]

[2]CurrentPatentAssignee:TAKEDAPHARMACEUTICALCOMPANYLIMITED-US6350749,2002,B1Locationinpatent:Pagecolumn102

2-chlorobenzalacetone 
  105-53-3    55579-68-5 

[1]CurrentPatentAssignee:DRREDDY'SLABORATORIESLIMITED-WO2015/101928,2015,A1Locationinpatent:Page/Pagecolumn107;108

[2]Tamura,Y.etal.[JournalofMedicinalChemistry,1977,vol.20,p.709-714]

[3]Locationinpatent:experimentalpartZhang,Wei;Benmohamed,Radhia;Arvanites,AnthonyC.;Morimoto,RichardI.;Ferrante,RobertJ.;Kirsch,DonaldR.;Silverman,RichardB.[BioorganicandMedicinalChemistry,2012,vol.20,#2,p.1029-1045]

[4]Fan,Xuesen;He,Yan;Cui,Liangyan;Guo,Shenghai;Wang,Jianji;Zhang,Xinying[EuropeanJournalofOrganicChemistry,2012,#4,p.673-677]

Literature

Title: Cyclohexane 1,3-diones and their inhibition of mutant SOD1-dependent protein aggregation and toxicity in PC12 cells.

Journal: Bioorganic & medicinal chemistry 20120115

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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SDS
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