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27018-76-4,MFCD00057094
Catalog No.:AA003DXK

27018-76-4 | 1-Benzylindole-3-carboxylic acid

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Purity
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100mg
95%
in stock  
$22.00   $15.00
- +
250mg
95%
in stock  
$52.00   $36.00
- +
1g
95%
in stock  
$111.00   $78.00
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5g
95%
in stock  
$268.00   $188.00
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10g
95%
in stock  
$448.00   $314.00
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  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA003DXK
Chemical Name:
1-Benzylindole-3-carboxylic acid
CAS Number:
27018-76-4
Molecular Formula:
C16H13NO2
Molecular Weight:
251.2799
MDL Number:
MFCD00057094
SMILES:
OC(=O)c1cn(c2c1cccc2)Cc1ccccc1
Properties
Properties
 
BP:
496.3°C at 760 mmHg  
Form:
Solid  
MP:
195-196℃(Solv: ethanol (64-17-5))  
Storage:
Keep in dry area;-20 ℃;  

Computed Properties
 
Complexity:
325  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
3  
XLogP3:
3.1  

Upstream Synthesis Route

[1]Tetrahedron,2016,vol.72,#5,p.734-745

[1]Patent:EP1346982,2003,A1,

[2]Pharmazie,2002,vol.57,#4,p.238-242

[3]Patent:EP1532980,2005,A1,.Locationinpatent:Page/Pagecolumn39;41

[4]TetrahedronLetters,2014,vol.55,#51,p.7114-7117

[5]MedChemComm,2016,vol.7,#9,p.1759-1767

[1]Patent:US2007/27173,2007,A1,.Locationinpatent:Page/Pagecolumn35

[2]TetrahedronLetters,2014,vol.55,#51,p.7114-7117

[3]Tetrahedron,2016,vol.72,#5,p.734-745

[1]Patent:US2007/21463,2007,A1,.Locationinpatent:Page/Pagecolumn17

[2]JournalofMedicinalChemistry,2015,vol.58,#2,p.785-800

[3]Patent:JP2017/171619,2017,A,.Locationinpatent:Paragraph0122;0123

[1]TetrahedronLetters,1992,vol.33,#17,p.2299-2302

Downstream Synthesis Route

[1]JournalofHeterocyclicChemistry,1988,vol.25,p.1905-1909

[2]JournalofHeterocyclicChemistry,1988,vol.25,p.1905-1909

[1]JournaloftheChileanChemicalSociety,2011,vol.56,p.866-869

[2]ArchivderPharmazie,1984,vol.317,p.847-851

[3]OrganicLetters,2019,vol.21,p.2048-2051

[1]TetrahedronLetters,1992,vol.33,p.2299-2302

[1]JournalofOrganicChemistry,2007,vol.72,p.4181-4188

[1]JournalofOrganicChemistry,2007,vol.72,p.4181-4188

Literature

Title: Analogues and derivatives of oncrasin-1, a novel inhibitor of the C-terminal domain of RNA polymerase II and their antitumor activities.

Journal: Journal of medicinal chemistry 20110428

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

Journal: Bioorganic & medicinal chemistry letters 20101101

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SDS
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