2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 178710
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: c1cc(ccc1C(=O)C(CN1CCCCC1)C)C.Cl
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C)CN1CCCCC1.Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-methylphenyl)-3-(piperidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: tolperisone hydrochloride
• Synonyms: 2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone Hydrochloride; 2,4'-Dimethyl-3-piperidino-propiophenone Hydrochloride; 2,4'-Dimethyl-3-piperidinopropiophenone Hydrochloride; Abbsa; Arantoick; Atmosgen; Besnoline; Isocalm; Kineorl; Menopatol; Metosomin; Midocalm; Tolperisone Hydrochloride; Tolperisone HCl

Database IDs

• CAS Number: 3644-61-9
• PubChem SID: 164234620
• PubChem CID: 92965

CALCULATED PROPERTIES

• Acid pKa: 16.356949
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.49076205
• LogD (pH = 7.4): 2.172507
• Log P: 3.5661783
• Molar Refractivity: 76.3469 cm^3
• Polarizability: 29.543861 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Water
• Apperance: White Solid
• Melting Point: 174-177°C

Safety Information

• Storage Condition: -20°C Freezer

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: HCl

DETAILS

Toronto Research Chemicals - T535475

Used as a muscle relaxant.