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50-42-0

Basic Information
CAS No.: 50-42-0
Name: Adiphenine hydrochloride
Molecular Structure:
Molecular Structure of 50-42-0 (Adiphenine hydrochloride)
Formula: C20H26ClNO2
Molecular Weight: 347.885
Synonyms: Aceticacid, diphenyl-, 2-(diethylamino)ethyl ester hydrochloride (8CI);Benzeneaceticacid, a-phenyl-, 2-(diethylamino)ethylester, hydrochloride (9CI);2-Diethylaminoethyl diphenylacetate hydrochloride;Adifenin hydrochloride;Adiphen hydrochloride;Difacil hydrochloride;Diphacil hydrochloride;NSC 129224;Patrovina;Paxil (anticholinergic);Sentiv;Spasmolytin;Spasmolytin hydrochloride;Spasnil;Trasentin hydrochloride;Trasentine hydrochloride;Vegantin;β-Diethylaminoethyldiphenylacetate hydrochloride;
EINECS: 200-036-9
Density: 1.0555 (rough estimate)
Melting Point: 71-74°C(lit.)
Boiling Point: 423 ºC at 760 mmHg
Flash Point: 133.2 ºC
Appearance: White or almost white powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36
PSA: 29.54000
LogP: 4.50550
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Specification

The Benzeneacetic acid, α-phenyl-, 2-(diethylamino)ethylester, hydrochloride (1:1) with CAS registry number of 50-42-0 is also called Adifenin hydrochloride. The IUPAC name is 2-(diethylamino)ethyl 2,2-diphenylacetate hydrochloride. Its EINECS registry number is 200-036-9. In addition, the molecular formula is C20H26ClNO2 and the molecular weight is 347.88. It belongs to the class of Drug/Therapeutic Agent.

Physical properties of Benzeneacetic acid, α-phenyl-, 2-(diethylamino)ethylester, hydrochloride (1:1) are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 3.23; (6)ACD/BCF (pH 7.4): 52.48; (7)ACD/KOC (pH 5.5): 11.27; (8)ACD/KOC (pH 7.4): 183.29; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 133.2 °C ; (14)Enthalpy of Vaporization: 67.73 kJ/mol; (15)Boiling Point: 423 °C at 760 mmHg; (16)Vapour Pressure: 2.31E-07 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Wear suitable protective clothing during using it.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCN(CC)CC)C(c1ccccc1)c2ccccc2.Cl
(2)InChI: InChI=1/C20H25NO2.ClH/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
(3)InChIKey: LKPINBXAWIMZCG-UHFFFAOYAJ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intraperitoneal 250mg/kg (250mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Pharmacology and Experimental Therapeutics. Vol. 59, Pg. 365, 1937.
cat LDLo intravenous 15mg/kg (15mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Pharmacology and Experimental Therapeutics. Vol. 59, Pg. 365, 1937.
frog LDLo subcutaneous 300mg/kg (300mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Quarterly Journal of Pharmacy & Pharmacology. Vol. 11, Pg. 679, 1938.
guinea pig LDLo intraperitoneal 150mg/kg (150mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Pharmacology and Experimental Therapeutics. Vol. 59, Pg. 365, 1937.
guinea pig LDLo intravenous 70mg/kg (70mg/kg)   Therapie. Vol. 14, Pg. 731, 1959.
mouse LD50 intradermal 1250mg/kg (1250mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
mouse LD50 intraperitoneal 185mg/kg (185mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 82, Pg. 23, 1944.
mouse LD50 intravenous 27mg/kg (27mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 96, Pg. 151, 1949.
mouse LD50 oral 500mg/kg (500mg/kg) BEHAVIORAL: EXCITEMENT

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 59, Pg. 149, 1938.
mouse LD50 subcutaneous 630mg/kg (630mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 33, Pg. 145, 1976.
rabbit LDLo intramuscular 500mg/kg (500mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Quarterly Journal of Pharmacy & Pharmacology. Vol. 11, Pg. 679, 1938.
rabbit LDLo intraperitoneal 250mg/kg (250mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Pharmacology and Experimental Therapeutics. Vol. 59, Pg. 365, 1937.
rabbit LDLo intravenous 30mg/kg (30mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: TREMOR
Quarterly Journal of Pharmacy & Pharmacology. Vol. 11, Pg. 679, 1938.
rabbit LDLo subcutaneous 300mg/kg (300mg/kg)   Berichte der Deutschen Chemischen Gesellschaft. Abteilung B: Abhandlungen. Vol. 72, Pg. 1551, 1939.
rat LD50 intraperitoneal 250mg/kg (250mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 96, Pg. 151, 1949.
rat LD50 intravenous 17300ug/kg (17.3mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 81, Pg. 174, 1944.