Basic information
- CAS
3644-61-9- Standard SMILES
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl- InChIKey
ZBUVYROEHQQAKL-UHFFFAOYSA-N- Molecular formula
- C16H24ClNO
- Average molar mass
- 281.82 g/mol
- Monoisotopic mass
- 281.15464207
Overview
Tolperisone hydrochloride is an aromatic ketone.
Names & identifiers
- Preferred name
- Tolperisone Hydrochloride
- IUPAC
- 2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
- English name
- Tolperisone hydrochloride
- Molecular formula
- C16H24ClNO
- Molecular weight
- 281.82
Names & synonyms
Tolperisone hydrochloride3644-61-9Tolperisone HClMidocalmMuscalmMydocalmArantoickAtmosgenBesnolineIsocalmKineorlMetosomin
Show more names
Abbsa2,4'-Dimethyl-3-piperidinopropiophenone hydrochlorideDTXSID20458682-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-Propanone hydrochloride2-Methyl-3-piperidino-1-p-tolylpropan-1-one hydrochlorideN-553BIOCALMMINACALM
Database identifiers
- CAS
3644-61-9、70312-00-4- PubChem CID
- 92965
- DTXSID
DTXSID2045868- ChEMBL
CHEMBL1395150- ChEBI
CHEBI:32244- UNII
- 8Z075K2TIG
- EC Number
- 222-876-5
Properties
Computed structural properties
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
Collision Cross Section160.5 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 181 · 181-183°C
- storage temp.
- room temp
- solubility
- 2 O: · H2O: >20mg/mL
- form
- solid
- color
- white
- PH
- pH(50g/l, 25℃) : 4.5～5.5
- Water Solubility
- almost transparency
- Merck
- 14 · 14,9522
- InChI
- 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
- InChIKey
- ZBUVYROEHQQAKL-UHFFFAOYSA-N
- SMILES
- C1(=CC=C(C)C=C1)C(=O)C(C)CN1CCCCC1.Cl
- CAS DataBase Reference
- 3644 · 3644-61-9(CAS DataBase Reference)
- FDA UNII
- 8 Z075K2TIG · 8Z075K2TIG
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 96 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UH1575500
- Toxicity
- LD50 s.c. in mice: 620 mg/kg (Porszasz, 1961)
- risk_code
- 20/21/22-52/53-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36-45-61-36/37-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358)
Applications
UsesTolperisone hydrochloride can be used as a muscle relaxant.
Upstream & downstream products
Upstream raw materials
Suppliers101 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
2 records
Compound notes
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