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58763-31-8

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Basic Information
CAS No.: 58763-31-8
Name: 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one hydrochloride
Molecular Structure:
Molecular Structure of 58763-31-8 (1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one hydrochloride)
Formula: C19H28ClNO2•ClH
Molecular Weight: 374.39
Density: g/cm3
Boiling Point: 465.6°Cat760mmHg
Flash Point: 235.4°C
Safety: Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx, Cl−, and HCl.
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Chemistry


IUPAC: 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one hydrochloride
Molecular Formula: C19H29Cl2NO2
Molecular Weight: 374.345060 g/mol
Canonical SMILES: CCCCOC1=C(C=C(C=C1Cl)C(=O)CCN2CCCCC2)C.Cl
InChI: InChI=1S/C19H28ClNO2.ClH/c1-3-4-12-23-19-15(2)13-16(14-17(19)20)18(22)8-11-21-9-6-5-7-10-21;/h13-14H,3-12H2,1-2H3;1H
H-Bond Donor: 1 
H-Bond Acceptor: 3
Rotatable Bond Count: 8
Tautomer Count: 2
Exact Mass: 373.157535
MonoIsotopic Mass: 373.157535
Topological Polar Surface Area: 29.5
Heavy Atom Count: 24
Complexity: 357
Covalently-Bonded Unit Count: 2
Classification Code: Drug / Therapeutic Agent
Flash Point: 235.4 °C  
Enthalpy of Vaporization: 72.72 kJ/mol
Boiling Point: 465.6 °C at 760 mmHg
Vapour Pressure of Propiophenone, 4'-butoxy-3'-chloro-5'-methyl-3-piperidino-, hydrochloride (CAS NO.58763-31-8): 7.62E-09 mmHg at 25 °C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Source
mouse LD50 intravenous 43mg/kg (43mg/kg) Pharmazie. Vol. 31, Pg. 21, 1976.
mouse LD50 oral 475mg/kg (475mg/kg) Pharmazie. Vol. 31, Pg. 21, 1976.
mouse LD50 subcutaneous 1gm/kg (1000mg/kg) Pharmazie. Vol. 31, Pg. 21, 1976.

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition Propiophenone, 4'-butoxy-3'-chloro-5'-methyl-3-piperidino-, hydrochloride (CAS NO.58763-31-8) emits toxic fumes of NOx, Cl−, and HCl.

Specification

 Propiophenone, 4'-butoxy-3'-chloro-5'-methyl-3-piperidino-, hydrochloride (CAS NO.58763-31-8) can be called 4'-Butoxy-3'-chloro-5'-methyl-3-piperidino-propiophenone hydrochloride ; beta-Piperidinoaethyl-(3-chlor-4-n-butoxy-5-methylphenyl)-ketonhydrochlorid ; beta-Piperidinoaethyl-(3-chlor-4-n-butoxy-5-methylphenyl)-ketonhydrochlorid .