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80393-38-0,MFCD09759040
Catalog No.:AA00539X

80393-38-0 | Benzoic acid, 4-(aminothioxomethyl)-, methyl ester

Pack Size
Purity
Availability
Price(USD)
Quantity
  
100mg
95%
in stock  
$76.00   $54.00
- +
250mg
95%
in stock  
$128.00   $90.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA00539X
Chemical Name:
Benzoic acid, 4-(aminothioxomethyl)-, methyl ester
CAS Number:
80393-38-0
Molecular Formula:
C9H9NO2S
Molecular Weight:
195.2383
MDL Number:
MFCD09759040
SMILES:
COC(=O)c1ccc(cc1)C(=S)N
Properties
Properties
 
Form:
Solid  
Storage:
Keep in dry area;2-8℃;  

Computed Properties
 
Complexity:
210  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0  
Rotatable Bond Count:
3  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
1.7  

Downstream Synthesis Route

[1]SyntheticCommunications,2005,vol.35,p.761-764

[2]BioorganicandMedicinalChemistry,1999,vol.7,p.1559-1565

[3]Synlett,2009,p.2338-2340

[4]SyntheticCommunications,2006,vol.36,p.295-298

[5]ChemicalandPharmaceuticalBulletin,2005,vol.53,p.410-418

[6]Patent:WO2005/11685,2005,A1.Locationinpatent:Page/Pagecolumn46-47

[7]JournalofMedicinalChemistry,2016,vol.59,p.4881-4889

[8]BioorganicandMedicinalChemistryLetters,2008,vol.18,p.710-715

[9]Patent:WO2013/155338,2013,A2.Locationinpatent:Page/Pagecolumn108

[10]Patent:US2015/329503,2015,A1.Locationinpatent:Paragraph0567

Literature
Quotation Request
Company Name:
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Contact Person:
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Email:
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Quantity Required:
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Additional Info:
Submit
SDS
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Tags:80393-38-0 Molecular Formula|80393-38-0 MDL|80393-38-0 SMILES|80393-38-0 Benzoic acid, 4-(aminothioxomethyl)-, methyl ester
Catalog No.: AA00539X
80393-38-0,MFCD09759040
80393-38-0 | Benzoic acid, 4-(aminothioxomethyl)-, methyl ester
Pack Size： 100mg
Purity： 95%
in stock
$76.00 $54.00
Pack Size： 250mg
Purity： 95%
in stock
$128.00 $90.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA00539X
Chemical Name: Benzoic acid, 4-(aminothioxomethyl)-, methyl ester
CAS Number: 80393-38-0
Molecular Formula: C9H9NO2S
Molecular Weight: 195.2383
MDL Number: MFCD09759040
SMILES: COC(=O)c1ccc(cc1)C(=S)N
Properties
Form: Solid  
Storage: Keep in dry area;2-8℃;  
Complexity: 210  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 13  
Hydrogen Bond Acceptor Count: 3  
Hydrogen Bond Donor Count: 1  
Isotope Atom Count: 0  
Rotatable Bond Count: 3  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 1.7  
Downstream Synthesis Route
1129-35-7    80393-38-0 

[1]SyntheticCommunications,2005,vol.35,p.761-764

[2]BioorganicandMedicinalChemistry,1999,vol.7,p.1559-1565

[3]Synlett,2009,p.2338-2340

[4]SyntheticCommunications,2006,vol.36,p.295-298

[5]ChemicalandPharmaceuticalBulletin,2005,vol.53,p.410-418

[6]Patent:WO2005/11685,2005,A1.Locationinpatent:Page/Pagecolumn46-47

[7]JournalofMedicinalChemistry,2016,vol.59,p.4881-4889

[8]BioorganicandMedicinalChemistryLetters,2008,vol.18,p.710-715

[9]Patent:WO2013/155338,2013,A2.Locationinpatent:Page/Pagecolumn108

[10]Patent:US2015/329503,2015,A1.Locationinpatent:Paragraph0567

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