Basic information
- Name:
Quetiapine
- CAS No.:
111974-69-7
- Molecular Structure:
- Formula:
- C21H25N3O2S
- Molecular Weight:
- 383.51
- Synonyms:
- 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol;Co-Quetiapine;Seroquel;Ethanol,2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-;
- Density:
- 1.27 g/cm3
- Boiling Point:
- 556.5 °C at 760 mmHg
- Flash Point:
- 290.4 °C
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History
In 2004,Quetiapine received indication for the treatment of mania-associated bipolar disorder.
In 2005, for the treatment of schizophrenia,the New England Journal of Medicine showed that Quetiapine and other antipsychotics were no more effective than perphenazine (Trilafon), However, the subsequent CATIE trial, funded by AstraZeneca and other major pharmaceutical manufacturers, contradicted the 2005 study in certain instances.
On January 2007,Quetiapine's efficacy has been proved in treating generalized anxiety disorder and major depressive disorder.
September 2011,it will allow other companies to manufacture and market quetiapine,because the AstraZeneca's patent for Seroquel will be expire in the United States.
Specification
The Quetiapine, with the CAS registry number 111974-69-7, is also known as Ethanol,2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-. It belongs to the product category of Quetiapine. This chemical's molecular formula is C21H25N3O2S and molecular weight is 383.51. What's more, its systematic name is 2-{2-[4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl]ethoxy}ethanol. Its classification codes are: (1)Antipsychotic Agents; (2)Central Nervous System Agents; (3)Central Nervous System Depressants; (4)Psychotropic Drugs; (5)Tranquilizing Agents. It is an atypical antipsychotic approved for the treatment of schizophrenia, and bipolar disorder. It is sometimes used off-label, often as an augmentation agent, to treat conditions such as obsessive-compulsive disorder, post-traumatic stress disorder, autism, alcoholism, Borderline Personality Disorder, depression, Tourette syndrome, and has been used by physicians as a sedative for those with sleep disorders or anxiety disorders.
Physical properties of Quetiapine are: (1)ACD/LogP: 1.57; (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): 162.8; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 62.6 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 110.15 cm3; (15)Molar Volume: 301 cm3; (16)Polarizability: 43.66×10-24cm3; (17)Surface Tension: 51.9 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 290.4 °C; (20)Enthalpy of Vaporization: 88.18 kJ/mol; (21)Boiling Point: 556.5 °C at 760 mmHg; (22)Vapour Pressure: 3.22E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N\1=C(\c3c(Sc2c/1cccc2)cccc3)N4CCN(CCOCCO)CC4
(2)Std. InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
(3)Std. InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N