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60875-16-3,MFCD00003135
Catalog No.:AA003JYJ

60875-16-3 | 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
95%
in stock  
$48.00   $34.00
- +
5g
95%
in stock  
$127.00   $89.00
- +
25g
95%
in stock  
$445.00   $312.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA003JYJ
Chemical Name:
4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
CAS Number:
60875-16-3
Molecular Formula:
C11H10N2O3
Molecular Weight:
218.2087
MDL Number:
MFCD00003135
SMILES:
OC(=O)c1ccc(cc1)N1N=C(CC1=O)C
Properties
Properties
 
BP:
477.6°C at 760 mmHg  
Form:
Solid  
MP:
285 °C(dec.)(lit.)  
Refractive Index:
1.5300 (estimate)  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
343  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
0.8  

Synonyms
 
  
Downstream Synthesis Route
60875-16-3    415943-88-3   
4-{4-5-(4-methoxy-2-nitro-phenyl)-furan-2-ylmethylene-3-methyl-5-oxo-4,5-dihydro-pyrazol-1-yl}-benzoicacid 
 
C23H17N3O7 

[1]CurrentPatentAssignee:QUEEN'SUNIVERSITYATKINGSTON-US2005/282840,2005,A1Locationinpatent:Page/Pagecolumn61

[1]Patent:US2008/249290,2008,A1.Locationinpatent:Page/Pagecolumn22

[1]Tetrahedron,2012,vol.68,p.8636-8644

[2]JournalofChemicalResearch,2012,vol.36,p.691-696

[3]BioorganicandMedicinalChemistryLetters,2008,vol.18,p.4022-4026

[4]Patent:US2010/216853,2010,A1.Locationinpatent:Page/Pagecolumn19

[5]ChemistryandBiology,2010,vol.17,p.471-482

[1]CurrentPatentAssignee:WISTARINSTITUTE;THEJOHNSHOPKINSUNIVERSITY-US2010/216853,2010,A1Locationinpatent:Page/Pagecolumn20

[1]JournalofMedicinalChemistry,2017,vol.60,p.8055-8070

Literature

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

Journal: Bioorganic & medicinal chemistry letters 20101101

Title: G M Antón-Fos, et al. Pharmacological Studies of the Two New Hypoglycaemic Compounds 4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic Acid and 1-(mesitylen-2-sulfonyl)-1H-1,2,4-triazole. Arzneimittelforschung. 1994 Jul;44(7):821-6.

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SDS
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Tags:60875-16-3 Molecular Formula|60875-16-3 MDL|60875-16-3 SMILES|60875-16-3 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
Catalog No.: AA003JYJ
60875-16-3,MFCD00003135
60875-16-3 | 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
Pack Size： 1g
Purity： 95%
in stock
$48.00 $34.00
Pack Size： 5g
Purity： 95%
in stock
$127.00 $89.00
Pack Size： 25g
Purity： 95%
in stock
$445.00 $312.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA003JYJ
Chemical Name: 4-(3-Methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
CAS Number: 60875-16-3
Molecular Formula: C11H10N2O3
Molecular Weight: 218.2087
MDL Number: MFCD00003135
SMILES: OC(=O)c1ccc(cc1)N1N=C(CC1=O)C
Properties
BP: 477.6°C at 760 mmHg  
Form: Solid  
MP: 285 °C(dec.)(lit.)  
Refractive Index: 1.5300 (estimate)  
Storage: Keep in dry area;Room Temperature;  
Complexity: 343  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 16  
Hydrogen Bond Acceptor Count: 4  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 0.8  
69:   
Downstream Synthesis Route
60875-16-3    415943-88-3   
4-{4-5-(4-methoxy-2-nitro-phenyl)-furan-2-ylmethylene-3-methyl-5-oxo-4,5-dihydro-pyrazol-1-yl}-benzoicacid 
 
C23H17N3O7 

[1]CurrentPatentAssignee:QUEEN'SUNIVERSITYATKINGSTON-US2005/282840,2005,A1Locationinpatent:Page/Pagecolumn61

104-42-7    60875-16-3    1067676-60-1 

[1]Patent:US2008/249290,2008,A1.Locationinpatent:Page/Pagecolumn22

141-97-9    619-67-0    60875-16-3 

[1]Tetrahedron,2012,vol.68,p.8636-8644

[2]JournalofChemicalResearch,2012,vol.36,p.691-696

[3]BioorganicandMedicinalChemistryLetters,2008,vol.18,p.4022-4026

[4]Patent:US2010/216853,2010,A1.Locationinpatent:Page/Pagecolumn19

[5]ChemistryandBiology,2010,vol.17,p.471-482

13803-39-9    60875-16-3    1093127-81-1 

[1]CurrentPatentAssignee:WISTARINSTITUTE;THEJOHNSHOPKINSUNIVERSITY-US2010/216853,2010,A1Locationinpatent:Page/Pagecolumn20

24589-77-3    141-97-9    60875-16-3 

[1]JournalofMedicinalChemistry,2017,vol.60,p.8055-8070

Literature fold

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

Journal: Bioorganic & medicinal chemistry letters20101101

Title: G M Antón-Fos, et al. Pharmacological Studies of the Two New Hypoglycaemic Compounds 4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic Acid and 1-(mesitylen-2-sulfonyl)-1H-1,2,4-triazole. Arzneimittelforschung. 1994 Jul;44(7):821-6.

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