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CAS No.: | 130-89-2 |
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Name: | QUININE HCL |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C20H25ClN2O2 |
Molecular Weight: | 360.884 |
Synonyms: | Cinchonan-9-ol,6'-methoxy-, monohydrochloride, (8a,9R)- (9CI);Quinine, monohydrochloride (8CI);Chinimetten;Quinine muriate; |
EINECS: | 205-001-1 |
Density: | 1.21 g/cm3 |
Melting Point: | 158-160 °C |
Boiling Point: | 495.9 °C at 760 mmHg |
Flash Point: | 253.7 °C |
Solubility: | 549.7mg/L(25 oC) |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 45.59000 |
LogP: | 3.91310 |
Reported in EPA TSCA Inventory.
The Quinine hydrochloride, with the CAS registry number 130-89-2, is also known as 6'-Methoxycinchonan-9-ol monohydrochloride, (8alpha,9R)-. Its EINECS registry number is 205-001-1. This chemical's molecular formula is C20H25ClN2O2 and molecular weight is 360.88. Its systematic name is called (8α,9R)-6'-methoxycinchonan-9-ol hydrochloride (1:1). This chemical can be used as bitter agent. Quinine hydrochloride is mainly used in compound bitter beverage flavor.
Physical properties of Quinine hydrochloride: (1)ACD/LogP: 3.44; (2)ACD/LogD (pH 5.5): 0.35; (3)ACD/LogD (pH 7.4): 1.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 3.48; (6)ACD/KOC (pH 5.5): 1.45; (7)ACD/KOC (pH 7.4): 25.45; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Flash Point: 253.7 °C; (12)Enthalpy of Vaporization: 80.41 kJ/mol; (13)Boiling Point: 495.9 °C at 760 mmHg; (14)Vapour Pressure: 1.19E-10 mmHg at 25°C.
Preparation of Quinine hydrochloride: this chemical can be prepared by quinine extracted from the bark of chinchona succirubra. Then you can gain this chemical via hydrochloric acid acidification.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O(c4cc1c(nccc1[C@@H](O)[C@H]2N3CC[C@@H](C2)[C@@H](/C=C)C3)cc4)C
(2)InChI: InChI=1/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1
(3)InChIKey: LBSFSRMTJJPTCW-DSXUQNDKBJ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
cat | LDLo | intravenous | 80mg/kg (80mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 30, Pg. 327, 1927. | |
chicken | LDLo | oral | 857mg/kg (857mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 201, Pg. 402, 1943. |
dog | LDLo | intravenous | 75mg/kg (75mg/kg) | BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 82, Pg. 266, 1944. |
dog | LDLo | subcutaneous | 180mg/kg (180mg/kg) | Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 11, Pg. 257, 1920. | |
frog | LDLo | unreported | 350mg/kg (350mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 8, Pg. 53, 1916. | |
guinea pig | LDLo | oral | 300mg/kg (300mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 497, 1904. | |
human | LDLo | intravenous | 230ug/kg (0.23mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) GASTROINTESTINAL: NAUSEA OR VOMITING | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 17, Pg. 363, 1883. |
mouse | LD50 | intraperitoneal | 189mg/kg (189mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 91, Pg. 133, 1947. | |
mouse | LD50 | intravenous | 68300ug/kg (68.3mg/kg) | Toxicology and Applied Pharmacology. Vol. 1, Pg. 454, 1959. | |
mouse | LD50 | oral | 1160mg/kg (1160mg/kg) | British Journal of Pharmacology and Chemotherapy. Vol. 6, Pg. 185, 1951. | |
mouse | LDLo | subcutaneous | 700mg/kg (700mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 8, Pg. 53, 1916. | |
rabbit | LDLo | intravenous | 25mg/kg (25mg/kg) | BEHAVIORAL: EXCITEMENT | Journal of Pharmacology and Experimental Therapeutics. Vol. 82, Pg. 266, 1944. |
rabbit | LDLo | oral | 800mg/kg (800mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 497, 1904. | |
rabbit | LDLo | subcutaneous | 250mg/kg (250mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 497, 1904. | |
rat | LD50 | oral | 620mg/kg (620mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C218, 1991. | |
rat | LDLo | intramuscular | 300mg/kg (300mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 63, Pg. 122, 1938. | |
rat | LDLo | intravenous | 75mg/kg (75mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 63, Pg. 122, 1938. | |
rat | LDLo | subcutaneous | 790mg/kg (790mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 11, Pg. 257, 1920. |