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CAS No.: | 53-21-4 |
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Name: | COCAINE HYDROCHLORIDE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C17H22ClNO4 |
Molecular Weight: | 339.819 |
Synonyms: | 1aH,5aH-Tropane-2b-carboxylic acid, 3b-hydroxy-, methyl ester, benzoate (ester),hydrochloride (8CI);8-Azabicyclo[3.2.1]octane-2-carboxylic acid,3-(benzoyloxy)-8-methyl-, methyl ester, hydrochloride, (1R,2R,3S,5S)- (9CI);8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methylester, hydrochloride, [1R-(exo,exo)]-;(-)-Cocaine hydrochloride;Cocainechloride;Cocaine muriate;MCV 4526;NIH 8211;NSC25263;Sal de Merck;l-Cocaine hydrochloride; |
EINECS: | 200-167-1 |
Melting Point: | 200-202 °C |
Boiling Point: | 423.9 °C at 760 mmHg |
Flash Point: | 210.2 °C |
Appearance: | white solid |
Hazard Symbols: | T |
Risk Codes: | 60-25-43 |
Safety: | 7-16-36/37-45-22-53 |
PSA: | 55.84000 |
LogP: | 2.60760 |
The Cocaine hydrochloride, with the CAS registry number 53-21-4, is also known as (1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester hydrochloride. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 200-167-1. This chemical's molecular formula is C17H22ClNO4 and molecular weight is 339.81388. Its IUPAC name is called methyl (1R,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate hydrochloride. This chemical's classification codes are Anesthetic [topical]; Drug / Therapeutic Agent; Mutation data; Reproductive Effect; Skin / Eye Irritant. This chemical can inhibit the dopamine, norepinephrine, and serotonin transporters. Unlike amphetamines, it has no effect on catecholamine release.
Physical properties of Cocaine hydrochloride: (1)ACD/LogP: 3.08; (2)ACD/LogD (pH 5.5): 0.13; (3)ACD/LogD (pH 7.4): 1.51; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 3.5; (6)ACD/KOC (pH 5.5): 1.28; (7)ACD/KOC (pH 7.4): 30.61; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 5; (10)Flash Point: 210.2 °C; (11)Enthalpy of Vaporization: 69.15 kJ/mol; (12)Boiling Point: 423.9 °C at 760 mmHg; (13)Vapour Pressure: 1.37E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is toxic if swallowed. Besides, it may cause sensitisation by skin contact and may impair fertility. You should keep it away from sources of ignition - No smoking. Whenever you willl contact it, please wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O[C@H]1C[C@H]2N(C)[C@@H]([C@H]1C(=O)OC)CC2)c3ccccc3
(2)InChI: InChI=1/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14-,15+;/m0./s1
(3)InChIKey: PIQVDUKEQYOJNR-VZXSFKIWBM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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cat | LD50 | intravenous | 10mg/kg (10mg/kg) | Proceedings of the Society for Experimental Biology and Medicine. Vol. 35, Pg. 316, 1936. | |
dog | LD50 | intravenous | 21mg/kg (21mg/kg) | AUTONOMIC NERVOUS SYSTEM: SYMPATHOMIMETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 235, Pg. 328, 1978. |
guinea pig | LD50 | intravenous | 14562ug/kg (14.562mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 388, 1948. | |
guinea pig | LD50 | subcutaneous | 30mg/kg (30mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 388, 1948. | |
mammal (species unspecified) | LD50 | subcutaneous | 125mg/kg (125mg/kg) | Ceska a Slovenska Farmacie. Vol. 44, Pg. 210, 1995. | |
mouse | LD50 | intraperitoneal | 68mg/kg (68mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 189, Pg. 198, 1971. |
mouse | LD50 | intravenous | 15mg/kg (15mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 105, Pg. 221, 1956. | |
mouse | LD50 | oral | 96mg/kg (96mg/kg) | Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 279, 1970. | |
mouse | LD50 | subcutaneous | 30mg/kg (30mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 181, 1958. | |
rabbit | LD50 | intratracheal | 30mg/kg (30mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of Pharmacology and Experimental Therapeutics. Vol. 132, Pg. 87, 1961. |
rabbit | LD50 | intravenous | 12mg/kg (12mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 388, 1948. | |
rabbit | LD50 | subcutaneous | 78mg/kg (78mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 388, 1948. | |
rat | LD50 | intraperitoneal | 78mg/kg (78mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 181, 1958. | |
rat | LD50 | intravenous | 16380ug/kg (16.38mg/kg) | Pharmaceutical Archives. Vol. 11, Pg. 81, 1940. | |
rat | LD50 | subcutaneous | 102mg/kg (102mg/kg) | Pharmaceutical Archives. Vol. 11, Pg. 81, 1940. |