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Home Other Building Blocks 877636-42-5
877636-42-5,MFCD06407006
Catalog No.:AA01ENWR

877636-42-5 | Ml221

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1mg
97%
in stock  
$7.00   $5.00
- +
5mg
97%
in stock  
$14.00   $10.00
- +
10mg
97%
in stock  
$21.00   $15.00
- +
25mg
97%
in stock  
$33.00   $23.00
- +
1g
97%
in stock  
$373.00   $261.00
- +
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA01ENWR
Chemical Name:
Ml221
CAS Number:
877636-42-5
Molecular Formula:
C17H11N3O6S
Molecular Weight:
385.3507
MDL Number:
MFCD06407006
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Oc1coc(cc1=O)CSc1ncccn1
Properties
Computed Properties
 
Complexity:
646  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
9  
Rotatable Bond Count:
6  
XLogP3:
2.2  

Upstream Synthesis Route

[1]BioorganicandMedicinalChemistryLetters,2012,vol.22,#21,p.6656-6660,5

[2]Patent:US2014/5181,2014,A1,.Locationinpatent:Paragraph0155

[1]BioorganicandMedicinalChemistryLetters,2012,vol.22,#21,p.6656-6660,5

[2]Patent:US2014/5181,2014,A1,

[1]BioorganicandMedicinalChemistryLetters,2012,vol.22,#21,p.6656-6660,5

Literature

Title: Discovery of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor.

Journal: Bioorganic & medicinal chemistry letters 20121101

Title: Maloney PR, et al. Discovery of 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate (ML221) as a functional antagonist of the apelin (APJ) receptor. Bioorg Med Chem Lett. 2012 Nov 1;22(21):6656-60.

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SDS
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