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Home Carboxys Sodium 1,3-benzothiazole-2-carboxylate

Sodium 1,3-benzothiazole-2-carboxylate

CAS No.:
3622-04-6
Catalog Number:
AG00I76G
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$94
- +
5g
95%
In Stock USA
United States
$403
- +
10g
95%
In Stock USA
United States
$662
- +
25g
95%
In Stock USA
United States
$1275
- +
Product Description
Catalog Number:
AG00I76G
Chemical Name:
Sodium 1,3-benzothiazole-2-carboxylate
CAS Number:
3622-04-6
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
MDL Number:
MFCD02682025
IUPAC Name:
1,3-benzothiazole-2-carboxylic acid
InChI:
InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
InChI Key:
UUVDQMYRPUHXPB-UHFFFAOYSA-N
SMILES:
OC(=O)c1nc2c(s1)cccc2
Properties
Complexity:
198  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.004g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
179.193g/mol
Monoisotopic Mass:
179.004g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes. Journal of medicinal chemistry 20090528
In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design. Journal of medicinal chemistry 20050324
Properties