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Ebrotidine

CAS No.:
100981-43-9
Catalog Number:
AG008T3P
Molecular Formula:
C14H17BrN6O2S3
Molecular Weight:
477.4228
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
97%
1 week
United States
$157
- +
10mg
97%
1 week
United States
$223
- +
50mg
97%
1 week
United States
$473
- +
Product Description
Catalog Number:
AG008T3P
Chemical Name:
Ebrotidine
CAS Number:
100981-43-9
Molecular Formula:
C14H17BrN6O2S3
Molecular Weight:
477.4228
MDL Number:
MFCD00869998
IUPAC Name:
N-(4-bromophenyl)sulfonyl-N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide
InChI:
InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)
InChI Key:
ZQHFZHPUZXNPMF-UHFFFAOYSA-N
SMILES:
NC(=N)Nc1scc(n1)CSCC/N=C/NS(=O)(=O)c1ccc(cc1)Br
UNII:
TMZ3IBW2OW
Properties
Complexity:
586  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.976g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
477.414g/mol
Monoisotopic Mass:
475.976g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5  
Literature
Title Journal
Evaluating the Role of Multidrug Resistance Protein 3 (MDR3) Inhibition in Predicting Drug-Induced Liver Injury Using 125 Pharmaceuticals. Chemical research in toxicology 20170515
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps). PLoS computational biology 20111201
Determination of ebrotidine and its metabolites by micellar electrokinetic capillary chromatography. Journal of chromatography. A 20021108
[Prospect of the development of new bactericidal drugs against Helicobacter pylori for eradication therapy]. Nihon rinsho. Japanese journal of clinical medicine 20020201
Determination of ebrotidine metabolites in overlapping peaks from capillary zone electrophoresis using chemometric methods. Electrophoresis 20010101
Prevention and healing of experimental indomethacin-induced gastric lesions: effects of ebrotidine, omeprazole and ranitidine. European journal of gastroenterology & hepatology 20000301
Properties