Mefloquine supplier | CasNO.53230-10-7

Name
MEFLOQUINE
EINECS
CAS No. 53230-10-7
Article Data9
CAS DataBase
Density 1.383g/cm³
Solubility
Melting Point 242-244oC
Formula C₁₇H₁₆F₆N₂O
Boiling Point 415.7 °C at 760 mmHg
Molecular Weight 378.317
Flash Point 205.2 °C
Transport Information
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Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Quinolinemethanol,a-2-piperidinyl-2,8-bis(trifluoromethyl)-,(R*,S*)-(?à)-;(?à)-Mefloquine;4-Quinolinemethanol, a-2-piperidinyl-2,8-bis(trifluoromethyl)-,(R*,S*)-;Lariam;Mefloquin;Mefloquine;Mephaquin;Racemic mefloquine;Ro21-5998;WR 142490;? Mefloquine;
PSA 45.15000
LogP 4.77670

Mefloquine Specification

The 4-Quinolinemethanol, α-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-,(aS)-rel-, with CAS registry number 53230-10-7, belongs to the following product category: Heterocyclic Building Blocks. It has the systematic name of (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl][(2R)-piperidin-2-yl]methanol. And the chemical formula of this chemical is C₁₇H₁₆F₆N₂O.

Physical properties of 4-Quinolinemethanol, α-(2R)-2-piperidinyl-2,8-bis(trifluoromethyl)-,(aS)-rel-: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.61; (4)ACD/LogD (pH 7.4): 0.07; (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): 2.1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.36 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 83 cm³; (15)Molar Volume: 273.4 cm³; (16)Polarizability: 32.9×10^-24cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.383 g/cm³; (19)Flash Point: 205.2 °C; (20)Enthalpy of Vaporization: 70.51 kJ/mol; (21)Boiling Point: 415.7 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2cccc1c(cc(nc12)C(F)(F)F)[C@H](O)[C@@H]3NCCCC3
(2)InChI: InChI=1/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
(3)InChIKey: XEEQGYMUWCZPDN-DOMZBBRYBA
(4)Std. InChI: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
(5)Std. InChIKey: XEEQGYMUWCZPDN-DOMZBBRYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
women	TDLo	oral	25mg/kg/5W-I (25mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS MUSCULOSKELETAL: JOINTS SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Annals of Internal Medicine. Vol. 123, Pg. 894, 1995.

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MEFLOQUINE

Mefloquine Specification

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