Quetiapine fumarate 98% supplier in China CAS NO.111974-72-2

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1.Introduction of Quetiapine fumarate

The Quetiapine fumarate, with the CAS registry number 111974-72-2, is also known as 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol hemifumarate. It belongs to the product categories of Active Pharmaceutical Ingredients; Antipsychotic; Intermediates & Fine Chemicals; Pharmaceuticals; Quetiapine. This chemical's molecular formula is 2(C21H25N3O2S).C4H4O4 and molecular weight is 883.09. What's more, its systematic name is 2-{2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)-1-piperazinyl]ethoxy}ethanol (2E)-2-butenedioate (2:1). Its classification code is Antipsychotic. This chemical is used as an antipsychotic.

2.Physical properties of Quetiapine fumarate

(1)ACD/LogP: 1.565; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 1.92; (6)ACD/BCF (pH 7.4): 8.77; (7)ACD/KOC (pH 5.5): 35.73; (8)ACD/KOC (pH 7.4): 162.80; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 62.6 ?2; (13)Flash Point: 290.4 °C; (14)Enthalpy of Vaporization: 88.18 kJ/mol; (15)Boiling Point: 556.5 °C at 760 mmHg; (16)Vapour Pressure: 3.22E-13 mmHg at 25°C.

 3.Structure of Quetiapine fumarate

(1)SMILES: O=C(O)\C=C\C(=O)O.OCCOCCN4CCN(/C2=N/c3ccccc3Sc1ccccc12)CC4.N\1=C
(\c3c(Sc2c/1cccc2)cccc3)N4CCN(CCOCCO)CC4
(2)Std. InChI: InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-
24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
(3)Std. InChIKey: ZTHJULTYCAQOIJ-WXXKFALUSA-N