Home Nitro Compounds 30211-77-9
30211-77-9,MFCD00007139
Catalog No.:AA003HPF
30211-77-9 | 2-Nitro-5-thiocyanatobenzoic acid
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Technical Information
Catalog Number:
AA003HPF
Chemical Name:
2-Nitro-5-thiocyanatobenzoic acid
CAS Number:
30211-77-9
Molecular Formula:
C8H4N2O4S
Molecular Weight:
224.1934
MDL Number:
MFCD00007139
IUPAC Name:
2-nitro-5-thiocyanatobenzoic acid
InChI:
InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
InChI Key:
NQUNIMFHIWQQGJ-UHFFFAOYSA-N
SMILES:
N#CSc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
EC Number:
250-093-9
UNII:
O5VCA1GS5O
Properties
Computed Properties
 
Complexity:
318  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.989g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
224.19g/mol
Monoisotopic Mass:
223.989g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
2-nitro-5-thiocyanobenzoic acid 
NTCB 
Benzoic acid,2-nitro-5-thiocyanato- 
NTCB 
2-Nitro-5-thiocyanatobenzoicacid 
ACMC-1BNBZ 
AC1L3NRJ 
AC1Q4SOI 
SCHEMBL381244 
DTXSID6067543 
CTK4G4658 
NQUNIMFHIWQQGJ-UHFFFAOYSA- 
2-Nitro-5-thiocyanatobenzoic acid 
NQUNIMFHIWQQGJ-UHFFFAOYSA-N 
KS-000016DJ 
ZINC2567943 
ANW-26799 
MFCD00007139 
AKOS015889351 
ACM30211779 
2-NITRO-5-THIOCYANO-BENZOIC ACID 
5-(Cyanosulfanyl)-2-nitrobenzoic acid # 
A273 
30211-77-9 
CC-11643 
SC-52137 
2-Nitro-5-thiocyanatobenzoic acid, powder 
2-NITRO-5-THIOCYANATO BENZOIC ACID 
DB-047725 
LS-166464 
TC-115544 
FT-0638910 
N0516 
2-Io>>u-5-AoCe>>u+/-(1/2)(1/4)xEa 
2-Nitro-5-thiocyanobenzoic acid 
C-30931 
2-Nitro-5-thiocyanatobenzoic acid, >=97.0% (T) 
J-017832 
I01-18235 
InChI=1/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12) 
C8H4N2O4S 
C8-H4-N2-O4-S 
CID92266 
AR-1E4355 
2-Nitro-5-thiocyanatobenzoic acid, 97% - 1G 1g 
Benzoic acid, 2-nitro-5-thiocyanato- 
3121-76-4 
UNII-O5VCA1GS5O 
EINECS 250-093-9 
O5VCA1GS5O 
5-(Cyanosulfanyl)-2-nitrobenzoic acid 
Literature

Title: PK-sensitive PrP is infectious and shares basic structural features with PK-resistant PrP.

Journal: PLoS pathogens 20120301

Title: New insight into the dynamic properties and the active site architecture of H-Ras p21 revealed by X-ray crystallography at very high resolution.

Journal: BMC structural biology 20100101

Title: Higher sequence coverage and improved confidence in the identification of cysteine-rich proteins from the wool cuticle using combined chemical and enzymatic digestion.

Journal: Journal of proteomics 20091201

Title: Chelator-facilitated chemical modification of IMP-1 metallo-beta-lactamase and its consequences on metal binding.

Journal: Biochemical and biophysical research communications 20090327

Title: Scrapie prion protein structural constraints obtained by limited proteolysis and mass spectrometry.

Journal: Journal of molecular biology 20080926

Title: Molecular docking studies of dithionitrobenzoic acid and its related compounds to protein disulfide isomerase: computational screening of inhibitors to HIV-1 entry.

Journal: BMC bioinformatics 20080101

Title: Characterization of the exocuticle a-layer proteins of wool.

Journal: Experimental dermatology 20071101

Title: Nitro-thiocyanobenzoic acid (NTCB) reactivity of cysteines beta100 and beta110 in porcine luteinizing hormone: metastability and hypothetical isomerization of the two disulfide bridges of its beta-subunit seatbelt.

Journal: Molecular and cellular endocrinology 20060309

Title: Localization of a substrate binding domain of the human reduced folate carrier to transmembrane domain 11 by radioaffinity labeling and cysteine-substituted accessibility methods.

Journal: The Journal of biological chemistry 20051028

Title: Chemical cleavage of proteins in solution.

Journal: Current protocols in protein science 20050601

Title: Apolipoprotein J (clusterin) activates rodent microglia in vivo and in vitro.

Journal: Journal of neurochemistry 20050501

Title: Association/dissociation of gonadotropin subunits involves disulfide bridge disruption which is influenced by carbohydrate moiety.

Journal: Biochemical and biophysical research communications 20041112

Title: Identification of alternative products and optimization of 2-nitro-5-thiocyanatobenzoic acid cyanylation and cleavage at cysteine residues.

Journal: Analytical biochemistry 20041101

Title: In vivo phosphorylation of human erythrocyte spectrin occurs in a sequential manner.

Journal: Biochemistry 20040413

Title: Recruitment to Golgi membranes of ADP-ribosylation factor 1 is mediated by the cytoplasmic domain of p23.

Journal: The EMBO journal 20011203

Title: Chemical modification of transducin with iodoacetic acid: transducin-alpha carboxymethylated at Cys(347) allows transducin binding to Light-activated rhodopsin but prevents its release in the presence of GTP.

Journal: Archives of biochemistry and biophysics 20011115

Title: New inhibitors of iron-containing nitrile hydratases.

Journal: Journal of biochemistry 20010801

Title: Location of disulfide bonds in mature alpha-L-fucosidase from pea.

Journal: Journal of peptide science : an official publication of the European Peptide Society 20010601

Title: Pressure-induced perturbation on the active site of beta-amylase monitored from the sulfhydryl reaction.

Journal: Biochemistry 20010522

Title: Chemical cleavage of proteins on membranes.

Journal: Current protocols in protein science 20010501

Title: Effects of differential sulfhydryl group-specific labeling on the rhodopsin and guanine nucleotide binding activities of transducin.

Journal: Archives of biochemistry and biophysics 20010315

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