Tolperisone hydrochloride - ≥99% , CAS No.3644-61-9

CAS: 3644-61-9 Cat. No.: T129576 Molecular Weight: 281.82 EC Number: 222-876-5

GRADE & PURITY ≥99%

Synonyms

H12066 | 2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride | NAISMERITIN | Tolperisone hydrochloride [JAN] | DTXCID0025868 | Tolperisone hydrochloride, >=98% (HPLC), solid | NCGC00094929-01 | FT-0675274 | Midocalm | N-553 | 2-methyl-3-(piperidin-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tolperisone hydrochloride is an ion channel blocker and centrally-acting muscle relaxant

Specifications

Synonyms

H12066 | 2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochloride | NAISMERITIN | Tolperisone hydrochloride [JAN] | DTXCID0025868 | Tolperisone hydrochloride, >=98% (HPLC), solid | NCGC00094929-01 | FT-0675274 | Midocalm | N-553 | 2-methyl-3-(piperidin-1

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Voltage-gated Na + and Ca 2+ channel blocker. Antispastic agent. Centrally acting muscle relaxant (IC 50 = 50 μM, peak-to-peak amplitude of monosynaptic compound action potential). Shows analgesic and anticonvulsant effects in vivo . Orally active.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

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

≥99%

Names and Identifiers

• Pubchem Sid: 504756154
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756154
• Canonical Smiles: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
• IUPAC Name: 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
• InChIKey: ZBUVYROEHQQAKL-UHFFFAOYSA-N
• INCHI: 1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl
• WGK Germany: 3
• RTECS: UH1575500
• Alternate CAS: 728-88-1
• Molecular Weight: 281.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Toluenes Piperidines Beta-amino ketones Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Toluene - Monocyclic benzene moiety - Beta-aminoketone - Piperidine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

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

Discover Target: SLCO1B1

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

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

Discover Target: SLCO1B3

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: >20 mg/mL
• Molecular Weight: 281.820 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 281.155 Da
• Monoisotopic Mass: 281.155 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 262.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3