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CAS No.: | 50-42-0 |
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Name: | Adiphenine hydrochloride |
Molecular Structure: | |
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: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 36 |
PSA: | 29.54000 |
LogP: | 4.50550 |
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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. |