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100142-73-2,MFCD02181745
Catalog No.:AA00010Y
100142-73-2 | 1H-Pyrazole-4-propanoic acid, 1-phenyl-
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250mg
95.0%
2 weeks  
$288.00
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500mg
95.0%
2 weeks  
$300.00
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1g
95.0%
2 weeks  
$310.00
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  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA00010Y
Chemical Name:
1H-Pyrazole-4-propanoic acid, 1-phenyl-
CAS Number:
100142-73-2
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
MDL Number:
MFCD02181745
IUPAC Name:
3-(1-phenylpyrazol-4-yl)propanoic acid
InChI:
InChI=1S/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)
InChI Key:
NBHCOIXHQRCPQV-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1cnn(c1)c1ccccc1
Properties
Computed Properties
 
Complexity:
239  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid 
100142-73-2 
HMS1781K18 
ZINC4219059 
AKOS000206874 
MCULE-3921133581 
NE23205 
DA-16565 
1H-Pyrazole-4-propanoic acid, 1-phenyl- 
RT-008274 
FT-0742232 
EN300-21817 
1H-Pyrazole-4-propanoicacid, 1-phenyl- 
J-510446 
Z126932466 
2-Fluoro-5-methoxy-benzenemethanol 
CID7131733 
3-(1-phenylpyrazol-4-yl)propanoic Acid 
ACMC-20e0cs 
AC1OFM4C 
Oprea1_330214 
AC1Q759A 
CTK0H6903 
DTXSID30427943 
Literature

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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