Adiphenine HCl - ≥98% , CAS No.50-42-0

CAS: 50-42-0 Cat. No.: A129364 Peso molecular: 347.88 Número EC: 200-036-9

GRADE & PURITY ≥98%

Synonyms

NSC758234 | NSC-758234 | MLS002222150 | Prestwick_7 | 2-(Diethylamino)ethyl diphenylacetate hydrochloride | A828115 | ADIPHENINE HCL | Adiphenine hydrochloride (USAN) | 2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride | SCHEMBL33478 | Ethanol, 2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Adiphenine HCl is a nicotinic receptor inhibitor with IC50 of 15 μM.

Specifications

Sinónimos

NSC758234 | NSC-758234 | MLS002222150 | Prestwick_7 | 2-(Diethylamino)ethyl diphenylacetate hydrochloride | A828115 | ADIPHENINE HCL | Adiphenine hydrochloride (USAN) | 2-(diethylamino)ethyl 2, 2-diphenylacetate;hydron;chloride | SCHEMBL33478 | Ethanol, 2-

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Adiphenine HCl is a nicotinic receptor inhibitor.Non-competitive Nicotinic acetylcholine receptor (nAChR) inhibitor. Used as an antispasmodic drug.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

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.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504750935
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750935
• Sonrisas canónicas: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.Cl
• IUPAC Name: 2-(diethylamino)ethyl 2,2-diphenylacetate;hydrochloride
• InChIKey: LKPINBXAWIMZCG-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
• Isómeros SMILES: CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2.Cl
• WGK Alemania: 3
• RTECS: AH2625000
• CAS alternativo: 64-95-9
• Peso molecular: 347.88
• Reaxy-Rn: 3919592
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919592&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Hydrochloride - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Objetivos asociados (humanos)

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Objetivos asociados (no humanos)

Cavia porcellus (23802 Activities)

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Impa1 Inositol monophosphatase 1 (16203 Activities)

Discover Target: Impa1

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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)

Discover Target: Chrm1

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 30 mg/mL Water 70 mg/mL Ethanol 18 mg/mL
• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 117 °C
• Peso molecular: 347.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 347.165 Da
• Monoisotopic Mass: 347.165 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 311.000
• 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

XLogP3

Referencias

1. Jingyi Zhang, Zidan Cao, Di Fan, Yu Li, Tao Li, Baozeng Ren.  (2023)  Solid-liquid phase equilibrium of adiphenine hydrochloride in twelve pure solvents.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2023.107067]