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100047-52-7,MFCD09991919
Catalog No.:AA0000KP
100047-52-7 | 1H-Pyrrole-3-carboxylic acid, 5-methyl-
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100mg
95%
in stock  
$52.00
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250mg
95%
in stock  
$84.00
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1g
95%
in stock  
$210.00
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5g
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$784.00
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  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0000KP
Chemical Name:
1H-Pyrrole-3-carboxylic acid, 5-methyl-
CAS Number:
100047-52-7
Molecular Formula:
C6H7NO2
Molecular Weight:
125.1253
MDL Number:
MFCD09991919
IUPAC Name:
5-methyl-1H-pyrrole-3-carboxylic acid
InChI:
InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChI Key:
COMZOQAWNKVQEZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1c[nH]c(c1)C
Properties
Computed Properties
 
Complexity:
124  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
125.048g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
125.127g/mol
Monoisotopic Mass:
125.048g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
53.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
5-methyl-1H-pyrrole-3-carboxylic acid 
100047-52-7 
MFCD09991919 
ZINC26897380 
5-Methyl-1H-pyrrole-3-carboxylicacid 
AKOS006311337 
KS-000019P6 
AJ-83112 
AK-78330 
BR-78330 
DA-17764 
DS-17312 
1H-Pyrrole-3-carboxylicacid, 5-methyl- 
1H-Pyrrole-3-carboxylic acid, 5-methyl- 
AB0034330 
TC-136758 
4CH-003288 
CS-0018766 
FT-0765048 
ST24024140 
X8465 
M80026 
S-6288 
5-Methyl-3-pyrrolecarboxylic acid 
C6H7NO2 
ACMC-209xr3 
CHEMBL247338 
SCHEMBL1664053 
CTK0H2327 
DTXSID60653091 
ANW-48013 
Literature

Title: Agonist lead identification for the high affinity niacin receptor GPR109a.

Journal: Bioorganic & medicinal chemistry letters 20070901

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