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26180-28-9,MFCD00453922
Catalog No.:AA002S13

26180-28-9 | 3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid

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1g
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$606.00   $424.00
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  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
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  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA002S13
Chemical Name:
3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CAS Number:
26180-28-9
Molecular Formula:
C13H13NO2
Molecular Weight:
215.2478
MDL Number:
MFCD00453922
SMILES:
OC(=O)c1cccc(c1)n1c(C)ccc1C
Properties
Computed Properties
 
Complexity:
257  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
2  
XLogP3:
2.6  

Downstream Synthesis Route

[1]Locationinpatent:experimentalpartDevi,Aarti;Shallu;Sharma;Singh,Jasvinder[SyntheticCommunications,2012,vol.42,#10,p.1480-1488]

[2]Shaibuna;Theresa,LetcyV.;Sreekumar[CatalysisLetters,2018,vol.148,#8,p.2359-2372]

[3]Zhu,Weixing;Groh,Matthias;Haupenthal,Jörg;Hartmann,RolfW.[Chemistry-AEuropeanJournal,2013,vol.19,#26,p.8397-8400]

[4]Locationinpatent:experimentalpartLiu,Kun;Lu,Hong;Hou,Ling;Qi,Zhi;Teixeira,Cátia;Barbault,Florent;Fan,Bo-Tao;Liu,Shuwen;Jiang,Shibo;Xie,Lan[JournalofMedicinalChemistry,2008,vol.51,#24,p.7843-7854]

[5]Paal;Schneider[ChemischeBerichte,1886,vol.19,p.558]

[6]Hazlewoodetal.[JournalandProceedings-RoyalSocietyofNewSouthWales,1937,vol.71,p.92,101]

Literature

Title: A comprehensive strategy to discover inhibitors of the translesion synthesis DNA polymerase κ.

Journal: PloS one 20120101

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

Title: Design, synthesis, and biological evaluation of N-carboxyphenylpyrrole derivatives as potent HIV fusion inhibitors targeting gp41.

Journal: Journal of medicinal chemistry 20081225

Title: Identification of non-nucleoside DNA synthesis inhibitors of vaccinia virus by high-throughput screening.

Journal: Journal of medicinal chemistry 20081023

Title: Molecular modeling studies of N-substituted pyrrole derivatives--potential HIV-1 gp41 inhibitors.

Journal: Bioorganic & medicinal chemistry 20080315

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