SEN 12333 - ≥98% , CAS No.874450-44-9

CAS: 874450-44-9 Cat. No.: S275262 Molecular Weight: 339.44 PubChem CID: 45484303

GRADE & PURITY ≥98%

Synonyms

2-sec-Butyl-4,6-dinitrophenyl beta,beta-dimethylacrylate | HY-107678 | WAY-317538 | BS171067 | Cytisine- Bio-X | DTXSID30670437 | M92TU1EZ75 | SEN 12333 | AC-36424 | MS-25175 | p-Butylmercaptobenzhydryl-.beta.-dimethylamino-ethylsulphide | 5-morpholin-4-y

Storage

Room temperature

Shipped In

Normal

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

2-sec-Butyl-4, 6-dinitrophenyl beta, beta-dimethylacrylate | HY-107678 | WAY-317538 | BS171067 | Cytisine- Bio-X | DTXSID30670437 | M92TU1EZ75 | SEN 12333 | AC-36424 | MS-25175 | p-Butylmercaptobenzhydryl-.beta.-dimethylamino-ethylsulphide | 5-morpholin-4-y

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent, selective α7 nicotinic acetylcholine receptor (nAChR) agonist. High affinity for rat α7 receptors (K i = 260 nM). Full agonist in functional Ca 2+ flux studies (EC 50 = 1.6 μM). Active in vivo and in vitro . Excellent brain penetration.

Storage

Room temperature

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488201194
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201194
• Canonical Smiles: C1COCCN1CCCCC(=O)NC2=CC=C(C=C2)C3=CN=CC=C3
• IUPAC Name: 5-morpholin-4-yl-N-(4-pyridin-3-ylphenyl)pentanamide
• InChIKey: XCHIZTUBUXZESJ-UHFFFAOYSA-N
• INCHI: 1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)
• Isomeric SMILES: C1COCCN1CCCCC(=O)NC2=CC=C(C=C2)C3=CN=CC=C3
• PubChem CID: 45484303
• Molecular Weight: 339.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Anilides N-arylamides Morpholines Fatty amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - Anilide - N-arylamide - Monocyclic benzene moiety - Fatty amide - Morpholine - Oxazinane - Benzenoid - Fatty acyl - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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 to 100 mM and in ethanol to 100 mM
• Molecular Weight: 339.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 339.195 Da
• Monoisotopic Mass: 339.195 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 390.000
• 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: 1