Trihexyphenidyl Hydrochloride - ≥98% , Muscarinic acetylcholine receptor M1 antagonist, CAS No.52-49-3, Muscarinic acetylcholine receptor M1 antagonist

CAS: 52-49-3 Cat. No.: B136646 Molecular Weight: 337.927 EC Number: 200-142-5

GRADE & PURITY ≥98%

Synonyms

EU-0101125 | MLS002548898 | Trihexyphenidyl hydrochloride (JP17/USP) | UNII-AO61G82577 | DL-TRIHEXYPHENIDYL HYDROCHLORIDE | TRIHEXYPHENIDYL HYDROCHLORIDE (USP MONOGRAPH) | 1-Piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride | Benzhexol HCl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EU-0101125 | MLS002548898 | Trihexyphenidyl hydrochloride (JP17/USP) | UNII-AO61G82577 | DL-TRIHEXYPHENIDYL HYDROCHLORIDE | TRIHEXYPHENIDYL HYDROCHLORIDE (USP MONOGRAPH) | 1-Piperidinepropanol, alpha-cyclohexyl-alpha-phenyl-, hydrochloride | Benzhexol HCl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Mechanism of action

Muscarinic acetylcholine receptor M1 antagonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183701
• Canonical Smiles: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O.Cl
• IUPAC Name: 1-cyclohexyl-1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrochloride
• InChIKey: QDWJJTJNXAKQKD-UHFFFAOYSA-N
• INCHI: 1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H
• Isomeric SMILES: C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O.Cl
• RTECS: TN2625000
• Molecular Weight: 337.927
• Reaxy-Rn: 5667971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5667971&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Piperidines Benzene and substituted derivatives Tertiary alcohols 1,3-aminoalcohols Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - 1,3-aminoalcohol - Tertiary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Aromatic alcohol - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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)

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (1 Activities)

Discover Target: CHRM5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (1 Activities)

Discover Target: CHRM3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (1 Activities)

Discover Target: CHRM4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (1 Activities)

Discover Target: CHRM2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (1 Activities)

Discover Target: CHRM1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

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

CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)

Discover Target: CHRM5

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HEK293 (82097 Activities)

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HepG2 (196354 Activities)

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

Discover Target: APEX1

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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

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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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

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Degree of Solubility in water: 10 g/l 25 °C; Soluble in Chloroform,Alcohol; Very slightly soluble in Benzene,Ether
• Melt Point(°C): 247 °C(dec.)
• Molecular Weight: 337.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 337.217 Da
• Monoisotopic Mass: 337.217 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 314.000
• 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

References

1. Xiaofei Ma, Bohua Chen, Liangliang Cai.  (2022)  Investigation on improvement of enantioseparation in capillary electrophoresis based on maltodextrin by chiral ionic liquids.  JOURNAL OF SEPARATION SCIENCE,  45  (18): (3604-3613).  [PMID:35916273] [10.1002/jssc.202200408]