Dotarizine - ≥98% , CAS No.84625-59-2

CAS: 84625-59-2 Cat. No.: D336031 Molecular Weight: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Product Properties

• pKa: pKa: 7.59 (Predicted)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in 100%ethanol (25 mg/ml), and methanol.
• Refractive Index: n20D1.59 (Predicted)
• Boil Point(°C): 557.41° C at 760 mmHg (Predicted)
• Melt Point(°C): 230.61° C (Predicted)
• Molecular Weight: 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