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Methyl 1-methyl-2-mercapto-1H-imidazole-5-carboxylate

CAS No.:
68892-07-9
Catalog Number:
AG005NNR
Molecular Formula:
C6H8N2O2S
Molecular Weight:
172.2049
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$57
- +
5g
98%
In Stock USA
United States
$200
- +
10g
98%
In Stock USA
United States
$325
- +
25g
98%
In Stock USA
United States
$650
- +
Product Description
Catalog Number:
AG005NNR
Chemical Name:
Methyl 1-methyl-2-mercapto-1H-imidazole-5-carboxylate
CAS Number:
68892-07-9
Molecular Formula:
C6H8N2O2S
Molecular Weight:
172.2049
MDL Number:
MFCD00206762
IUPAC Name:
methyl 3-methyl-2-sulfanylidene-1H-imidazole-4-carboxylate
InChI:
InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
InChI Key:
MXRBCICJILKUCS-UHFFFAOYSA-N
SMILES:
Cn1c(cnc1S)C(=O)OC
EC Number:
272-595-7
NSC Number:
313360
Properties
Complexity:
237  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.031g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
172.202g/mol
Monoisotopic Mass:
172.031g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
73.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties