(R)-Nepicastat HCl - ≥99% , CAS No.195881-94-8

CAS: 195881-94-8 Cat. No.: R129862 PubChem CID: 72163099

GRADE & PURITY ≥99%

Synonyms

4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione | hydrochloride | RS-25560-198 HCl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

(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.

Specifications

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

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504772242
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772242
• Canonical Smiles: C1CC2=C(CC1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
• IUPAC Name: 4-(aminomethyl)-3-[(2R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-imidazole-2-thione;hydrochloride
• InChIKey: DIPDUAJWNBEVOY-HNCPQSOCSA-N
• 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
• Isomeric SMILES: C1CC2=C(C[C@@H]1N3C(=CNC3=S)CN)C=C(C=C2F)F.Cl
• PubChem CID: 72163099

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 331.800 g/mol
• 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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