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(R)-Nepicastat HCl - ≥99%, high purity , CAS No.195881-94-8
Basic Description
Synonyms
4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione | hydrochloride | RS-25560-198 HCl
Specifications & Purity
≥99%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
(R)-Nepicastat HCl (RS-25560-198), the R-enantiomer of Nepicastat HCl, is a potent and selective inhibitor with IC50 of 25.1 nM and 18.3 nM for bovine and human dopamine-β-hydroxylase, with negligible affinity for twelve other enzymes and thirteen neurotransmitter receptors.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Tetralins
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Tetralins
Alternative Parents
Aralkylamines N-substituted imidazoles Imidazolethiones Aryl fluorides Heteroaromatic compounds Thioureas Azacyclic compounds Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Tetralin - Aralkylamine - Aryl fluoride - Aryl halide - Imidazole-2-thione - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Thiourea - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Primary amine - Primary aliphatic amine - Hydrochloride - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504772242
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504772242
IUPAC Name
4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
INCHI
InChI=1S/C14H15F2N3S.ClH/c15-9-3-8-4-10(1-2-12(8)13(16)5-9)19-11(6-17)7-18-14(19)20;/h3,5,7,10H,1-2,4,6,17H2,(H,18,20);1H/t10-;/m1./s1
InChIKey
DIPDUAJWNBEVOY-HNCPQSOCSA-N
Smiles
C1CC2=C(CC1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
Isomeric SMILES
C1CC2=C(C[C@@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
PubChem CID
72163099
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO
Molecular Weight
331.800 g/mol
XLogP3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
331.072 Da
Monoisotopic Mass
331.072 Da
Topological Polar Surface Area
73.400 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
429.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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K2323368