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CAS No.: | 55989-09-8 |
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Name: | ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate hydrochloride |
Molecular Structure: | |
Formula: | C15H22ClNO2 |
Molecular Weight: | 283.798 |
Synonyms: | 4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-, ethyl ester, hydrochloride, (+-)-;ethyl 1-methyl-4-phenyl-piperidine-4-carboxylate hydrochloride;(+-)-1-Methyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester hydrochloride;(+-)-Pethidine hydrochloride; |
Density: | g/cm3 |
Boiling Point: | 328.9 °C at 760 mmHg |
Flash Point: | 111.6 °C |
PSA: | 29.54000 |
LogP: | 2.95300 |
The Pethidine HCl, with CAS registry number 55989-09-8, has the systematic name of ethyl 1-methyl-4-phenylpiperidine-4-carboxylate hydrochloride (1:1). Besides this, it is also called (±)-Pethidine Hydrochloride. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C15H22ClNO2.
Physical properties of Pethidine HCl: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): 1.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.27; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 28.51; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 111.6 °C; (14)Enthalpy of Vaporization: 57.13 kJ/mol; (15)Boiling Point: 328.9 °C at 760 mmHg; (16)Vapour Pressure: 0.000184 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C2(c1ccccc1)CCN(C)CC2.Cl
(2)InChI: InChI=1/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H
(3)InChIKey: WCNLCIJMFAJCPX-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H
(5)Std. InChIKey: WCNLCIJMFAJCPX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 130mg/kg (130mg/kg) | BEHAVIORAL: EXCITEMENT | Pharmacology: International Journal of Experimental and Clinical Pharmacology. Vol. 12, Pg. 39, 1974. |