Home Carboxys Benzothiazole-6-carboxylic acid

Benzothiazole-6-carboxylic acid

CAS No.:
3622-35-3
Catalog Number:
AG0034I2
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$44
- +
5g
98%
In Stock USA
United States
$144
- +
25g
98%
In Stock USA
United States
$575
- +
100g
98%
In Stock USA
United States
$2000
- +
Product Description
Catalog Number:
AG0034I2
Chemical Name:
Benzothiazole-6-carboxylic acid
CAS Number:
3622-35-3
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
MDL Number:
MFCD00111651
IUPAC Name:
1,3-benzothiazole-6-carboxylic acid
InChI:
InChI=1S/C8H5NO2S/c10-8(11)5-1-2-6-7(3-5)12-4-9-6/h1-4H,(H,10,11)
InChI Key:
DMPZJACLHDWUFS-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)scn2
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:
1.5  
Literature
Title Journal
Methyl 2-[2-(tert-but-oxy-carbonyl-amino)-1,3-benzothia-zole-6-carboxamido]-acetate. Acta crystallographica. Section E, Structure reports online 20120101
Properties