Dotarizine - ≥98% , CAS No.84625-59-2

CAS: 84625-59-2 Cat. No.: D336031 Peso molecular: 442.59

GRADE & PURITY ≥98%

Synonyms

FI-6026 | Piperazine, 1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)- | Dotarizina [Spanish] | 1-(Diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)piperazine | MLS006010920 | Dotarizinum [Latin] | 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxol

Storage

Room temperature

Shipped In

Normal

Descripción general

Dotarizine is a broad spectrum Ca|2+|antagonist and calcium channel protein inhibitor which blocks calcium uptake, [Ca|2+|]i rise and secretion via blockade of calcium channels. In addition, dotarizine selectively binds to vascular 5-HT receptors, blocking Ca|2+|activated Cl|-|channels. Dotarizine is a piperazine derivative structurally related to flunarizine, which accounts for the similar function of the two compounds. Furthermore, flunarizine is a less selective antagonist than dotarizine towards SR (5-HT receptors). Alternate studies indicate that dotarizine can inhibit cell death in bovine adrenal medullary chromaffin cells by decreasing cytosolic Ba|2+|concentration via Ca|2+|channel blockade.

Specifications

Sinónimos

FI-6026 | Piperazine, 1-(diphenylmethyl)-4-(3-(2-phenyl-1, 3-dioxolan-2-yl)propyl)- | Dotarizina [Spanish] | 1-(Diphenylmethyl)-4-(3-(2-phenyl-1, 3-dioxolan-2-yl)propyl)piperazine | MLS006010920 | Dotarizinum [Latin] | 1-benzhydryl-4-[3-(2-phenyl-1, 3-dioxol

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Propiedades del producto

• pKa: pKa: 7.59 (Predicted)

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
• IUPAC Name: 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine
• InChIKey: LRMJAFKKJLRDLE-UHFFFAOYSA-N
• INCHI: 1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
• Isómeros SMILES: C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
• Peso molecular: 442.59
• Reaxy-Rn: 6879159
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6879159&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: Phenylbutylamines N-alkylpiperazines Ketals Aralkylamines 1,3-dioxolanes Trialkylamines Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenylbutylamine - Ketal - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Meta-dioxolane - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic 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 (no humanos)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in 100%ethanol (25 mg/ml), and methanol.
• Índice de refracción: n20D1.59 (Predicted)
• Punto de ebullición (°C): 557.41° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 230.61° C (Predicted)
• Peso molecular: 442.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 442.262 Da
• Monoisotopic Mass: 442.262 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 534.000
• 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