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| CAS No.: | 132-73-0 |
|---|---|
| Name: | Chloroquine sulfate |
| Molecular Structure: | |
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| Formula: | C18H26ClN3.H2O4S |
| Molecular Weight: | 417.95 |
| Synonyms: | Melubrin (6CI);Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, sulfate (1:1) (8CI);7-Chloro-4-(4'-diethylamino-1-methylbutylamino)quinoline sulfate;Chlorquine sulfate;Ciplaquin;Lariago;Melubrine;NSC 292296;Nivaquine;Resochine; |
| EINECS: | 205-077-6 |
| Density: | 0.773g/mLat 25°C(lit.) |
| Boiling Point: | 460.6 °C at 760 mmHg |
| Flash Point: | 232.3 °C |
| PSA: | 111.14000 |
| LogP: | 5.31160 |
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Specification
This chemical is called Chloroquine sulfate, and its systematic name is Quinoline, 7-chloro-4-((4-(diethylamino)-1-methylbutyl)amino)-, sulfate (1:1). With the molecular formula of C18H28ClN3O4S, its molecular weight is 417.95. The CAS registry number of this chemical is 132-73-0. Additionally, its classification codes are Drug / Therapeutic Agent; Human Data; Mutation data.
Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.73; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 19.37 Å2; (13)Flash Point: 232.3 °C; (14)Enthalpy of Vaporization: 72.13 kJ/mol; (15)Boiling Point: 460.6 °C at 760 mmHg; (16)Vapour Pressure: 1.15E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(O)O.Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
2.InChI: InChI=1/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)
3.InChIKey: OJPWHUOVKVKBQB-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| women | TDLo | oral | 120mg/kg (120mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE BEHAVIORAL: COMA CARDIAC: CARDIOMYOPATHY INCLUDING INFARCTION | Journal of Toxicology, Clinical Toxicology. Vol. 29, Pg. 23, 1991. |
| women | TDLo | oral | 154mg/kg/11W- (154mg/kg) | SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Archives of Dermatology. Vol. 121, Pg. 1164, 1985. |