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21888-96-0

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Basic Information
CAS No.: 21888-96-0
Name: (S)-3-phenyl-1'-(phenylmethyl)[3,4'-bipiperidine]-2,6-dione monohydrochloride
Molecular Structure:
Molecular Structure of 21888-96-0 ((S)-3-phenyl-1'-(phenylmethyl)[3,4'-bipiperidine]-2,6-dione monohydrochloride)
Formula: C23H26 N2 O2 . Cl H
Molecular Weight: 398.97
Synonyms: Glutarimide,2-(1-benzyl-4-piperidyl)-2-phenyl-, monohydrochloride, (S)-(+)- (8CI);[3,4'-Bipiperidine]-2,6-dione, 3-phenyl-1'-(phenylmethyl)-, monohydrochloride,(S)-; (+)-Benzetimide hydrochloride; (S)-(+)-Dexetimide hydrochloride;Dexetimide hydrochloride; Dextrobenzetimide; R 16470; Tremblex
Density: g/cm3
Melting Point: 270-275°
Boiling Point: 543.9°Cat760mmHg
Flash Point: 282.7°C
Safety: Poison by intravenous route. An anticholinergic agent used to treat Parkinson's disease. When heated to decomposition it emits very toxic fumes of HCl and NOx.
PSA: 49.41000
LogP: 4.34190
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Chemistry

Molecule structure of Dextrobenzetimide hydrochloride (CAS NO.21888-96-0):

IUPAC Name: (3S)-3-(1-Benzylpiperidin-1-ium-4-yl)-3-phenylpiperidine-2,6-dione chloride 
Molecular Weight: 398.92568 g/mol
Molecular Formula: C23H27ClN2O2 
Boiling Point: 543.9 °C at 760 mmHg
Flash Point: 282.7 °C
Enthalpy of Vaporization: 82.24 kJ/mol
Vapour Pressure: 6.86E-12 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 5
Exact Mass: 398.176106
MonoIsotopic Mass: 398.176106
Topological Polar Surface Area: 50.6
Heavy Atom Count: 28
Complexity: 529
Defined Atom StereoCenter Count: 1
Canonical SMILES: C1C[NH+](CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]
Isomeric SMILES: C1C[NH+](CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4.[Cl-]
InChI: InChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H/t23-;/m1./s1
InChIKey: XSOOSXRNMDUWEM-GNAFDRTKSA-N
EINECS: 244-633-2 
Classification Code of Dextrobenzetimide hydrochloride (CAS NO.21888-96-0): Anticholinergic; Drug / Therapeutic Agent

Toxicity Data With Reference

1.    

ivn-rat LD50:45 mg/kg

     27ZQAG    Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,Washington, DC.: 1972,219.
2.    

ivn-mus LD50:45 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 21 (1971),1365.

Safety Profile

Poison by intravenous route. An anticholinergic agent used to treat Parkinson's disease. When heated to decomposition it emits very toxic fumes of HCl and NOx.

Specification

 Dextrobenzetimide hydrochloride (CAS NO.21888-96-0) is also named as (+)-1-Benzyl-4-(2,6-dioxo-3-phenyl-3-piperidyl)piperidine hydrochloride ; (+)-2-(1-Benzyl-4-piperidyl)-2-phenylglutarimide hydrochloride ; (+)-3-(1-Benzyl-4-piperidyl)-3-phenylpiperidine-2,6-dione hydrochloride ; (S)-3-Phenyl-1'-(phenylmethyl)-(3,4'-bipiperidine)-2,6-dione hydrochloride ; Dexbenzetimide hydrochloride ; Dexetimide HCl ; Dexetimide hydrochloride ; R 16470 ; Tremblex .