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PRE-084 hydrochloride - 10mM in DMSO, high purity , CAS No.75136-54-8
Basic Description
Synonyms
PRE-084 Hydrochloride | 75136-54-8 | PRE-084 (hydrochloride) | Pre 084 | 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate;hydrochloride | 2-Morpholinoethyl 1-phenylcyclohexanecarboxylate hydrochloride | PRE084 | SR-01000076063 | PRE-084Hydrochloride | PRE-084, solid
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
PRE-084 hydrochloride (HCl) is a potent, selective sigma-1 receptor (σ1, S1R) agonist with IC50 of 44 nM in the sigma receptor assay.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Information
PRE-084 hydrochloride PRE-084 hydrochloride (HCl) is a potent, selective sigma-1 receptor (σ1, S1R) agonist with IC50 of 44 nM in the sigma receptor assay.
Targets
σ1 receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Oxazinanes
Subclass
Morpholines
Intermediate Tree Nodes
Not available
Direct Parent
Morpholines
Alternative Parents
Benzene and substituted derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Monocyclic benzene moiety - Morpholine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Amine - Hydrochloride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
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.
Product Properties
ALogP
3.804
Rotatable Bond
6
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate;hydrochloride
INCHI
InChI=1S/C19H27NO3.ClH/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17;/h1,3-4,7-8H,2,5-6,9-16H2;1H
InChIKey
QUJWFJNHTBKCLU-UHFFFAOYSA-N
Smiles
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3.Cl
Isomeric SMILES
C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3.Cl
PubChem CID
11314197
Molecular Weight
353.88
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
71
DMSO(mM) Max Solubility
200.632982932067
Water(mg / mL) Max Solubility
16
Water(mM) Max Solubility
45.2130665762405
Molecular Weight
353.900 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
353.176 Da
Monoisotopic Mass
353.176 Da
Topological Polar Surface Area
38.800 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
367.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
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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