Home Nitriles Benzothiazole-2-acetonitrile

Benzothiazole-2-acetonitrile

CAS No.:
56278-50-3
Catalog Number:
AG003O2T
Molecular Formula:
C9H6N2S
Molecular Weight:
174.2223
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$20
- +
25g
98%
In Stock USA
United States
$83
- +
100g
98%
In Stock USA
United States
$300
- +
Product Description
Catalog Number:
AG003O2T
Chemical Name:
Benzothiazole-2-acetonitrile
CAS Number:
56278-50-3
Molecular Formula:
C9H6N2S
Molecular Weight:
174.2223
MDL Number:
MFCD00051633
IUPAC Name:
2-(1,3-benzothiazol-2-yl)acetonitrile
InChI:
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChI Key:
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
SMILES:
N#CCc1nc2c(s1)cccc2
NSC Number:
379416
Properties
Complexity:
208  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.025g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.221g/mol
Monoisotopic Mass:
174.025g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Activation of JNK triggers release of Brd4 from mitotic chromosomes and mediates protection from drug-induced mitotic stress. PloS one 20120101
Synthesis, characterization of some benzazoles bearing pyridine moiety: search for novel anticancer agents. European journal of medicinal chemistry 20110901
Overweight worsens apoptosis, neuroinflammation and blood-brain barrier damage after hypoxic ischemia in neonatal brain through JNK hyperactivation. Journal of neuroinflammation 20110101
Solvatochromic, acid-base features and time effect of some azo dyes derived from 1,3-benzothiazol-2-ylacetonitrile: experimental and semiempirical investigations. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20100201
FoxO and stress responses in the cnidarian Hydra vulgaris. PloS one 20100101
Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors. Bioorganic & medicinal chemistry letters 20061115
Exploration of a binding mode of benzothiazol-2-yl acetonitrile pyrimidine core based derivatives as potent c-Jun N-terminal kinase-3 inhibitors and 3D-QSAR analyses. Journal of chemical information and modeling 20060101
Design and synthesis of the first generation of novel potent, selective, and in vivo active (benzothiazol-2-yl)acetonitrile inhibitors of the c-Jun N-terminal kinase. Journal of medicinal chemistry 20050714
Properties