quetiapine fumarate (CAS 111974-72-2) — formula C21H25N3O2S, molecular weight 383.5; category organic chemicals.
| CAS Number | 111974-72-2 |
|---|---|
| Molecular Formula | C21H25N3O2S |
| Molecular Weight | 383.5 |
| Melting Point | 174-176 |
| Boiling Point | 556.5±60.0 |
| LogP | 2.81 |
| Applications | Uses: MEDICATION, Antipsychotic Agents, Use (kg) in Switzerland (2009): >2500, Use (kg, approx.) in Germany (2009): >10000, exact) in Germany (2009): 18887, Use (kg) in USA (2002): 26800, Consumption (g per capita) in Switzerland (2009): 0.32, Consumption (g per capita, approx.) in Germany (2009): 0.12, exact) in Germany (2009): 0.23, Consumption (g per capita) in the USA (2002): 0.095, Excretion rate: 0.05, Calculated removal (%): 9.3, Quetiapine is indicated for the treatment of schizophrenia, depressive episodes associated with bipolar disorder, acute manic episodes associated with bipolar I disorder, and maintenance treatment of bipolar I disorder (L1125)., Methods of Manufacturing: The cyclic amide, dibenzo[b, f][1, 4]thiazepin-11-one is converted to the 11-chloro derivative with phosphorus oxychloride. Nucleophilic displacement of the halogen by 2-[2-(piperazinlyl)ethoxy]ethanol yields the product (base). The salt is prepared by mixing saturated solutions of the base and fumaric acid in ethanol., Preparation: E. J. Warawa, B. M. Migler, European Patent Office patent 240228, eidem, United States of America patent 4879288 (1987, 1989 both to ICI)., Formulations, Preparations: Table: Quetiapine Fumarate Preparations [Table#7262] |
| Category | Organic Chemicals |
Documented applications: Uses: MEDICATION, Antipsychotic Agents, Use (kg) in Switzerland (2009): >2500, Use (kg, approx.) in Germany (2009): >10000, exact) in Germany (2009): 18887, Use (kg) in USA (2002): 26800, Consumption (g per capita) in Switzerland (2009): 0.32, Consumption (g per capita, approx.) in Germany (2009): 0.12, exact) in Germany (2009): 0.23, Consumption (g per capita) in the USA (2002): 0.095, Excretion rate: 0.05, Calculated removal (%): 9.3, Quetiapine is indicated for the treatment of schizophrenia, depressive episodes associated with bipolar disorder, acute manic episodes associated with bipolar I disorder, and maintenance treatment of bipolar I disorder (L1125)., Methods of Manufacturing: The cyclic amide, dibenzo[b, f][1, 4]thiazepin-11-one is converted to the 11-chloro derivative with phosphorus oxychloride. Nucleophilic displacement of the halogen by 2-[2-(piperazinlyl)ethoxy]ethanol yields the product (base). The salt is prepared by mixing saturated solutions of the base and fumaric acid in ethanol., Preparation: E. J. Warawa, B. M. Migler, European Patent Office patent 240228, eidem, United States of America patent 4879288 (1987, 1989 both to ICI)., Formulations, Preparations: Table: Quetiapine Fumarate Preparations [Table#7262].
quetiapine fumarate is a carbon-based organic compound with CAS registry number 111974-72-2 and molecular formula C21H25N3O2S (molecular weight 383.5), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 111974-72-2
Its molecular formula C21H25N3O2S comprises 21 C, 25 H, 3 N, 2 O, 1 S atoms.
Also known as: quetiapine fumarate · 富马酸喹硫平
Category: organic chemicals
The CAS registry number of quetiapine fumarate is 111974-72-2.
Molecular formula C21H25N3O2S, molecular weight 383.5.
It is also registered under: quetiapine fumarate, 富马酸喹硫平.
Recorded applications: Uses: MEDICATION, Antipsychotic Agents, Use (kg) in Switzerland (2009): >2500, Use (kg, approx.) in Germany (2009): >10000, exact) in Germany (2009): 18887, Use (kg) in USA (2002): 26800, Consumption (g per capita) in Switzerland (2009): 0.32, Consumption (g per capita, approx.) in Germany (2009): 0.12, exact) in Germany (2009): 0.23, Consumption (g per capita) in the USA (2002): 0.095, Excretion rate: 0.05, Calculated removal (%): 9.3, Quetiapine is indicated for the treatment of schizophrenia, depressive episodes associated with bipolar disorder, acute manic episodes associated with bipolar I disorder, and maintenance treatment of bipolar I disorder (L1125)., Methods of Manufacturing: The cyclic amide, dibenzo[b, f][1, 4]thiazepin-11-one is converted to the 11-chloro derivative with phosphorus oxychloride. Nucleophilic displacement of the halogen by 2-[2-(piperazinlyl)ethoxy]ethanol yields the product (base). The salt is prepared by mixing saturated solutions of the base and fumaric acid in ethanol., Preparation: E. J. Warawa, B. M. Migler, European Patent Office patent 240228, eidem, United States of America patent 4879288 (1987, 1989 both to ICI)., Formulations, Preparations: Table: Quetiapine Fumarate Preparations [Table#7262].
Category: Organic Chemicals.
Independent reference data for quetiapine fumarate (CAS 111974-72-2), compiled from public chemistry databases.
| CAS Registry Number | 111974-72-2 |
|---|---|
| PubChem CID | 5002 |
| Molecular formula | C21H25N3O2S |
| IUPAC name | 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol |
| UNII (FDA) | BGL0JSY5SI |
| Molecular Weight | 383.5 |
|---|---|
| XLogP3 | 2.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 383.16674822 |
| Monoisotopic Mass | 383.16674822 |
| Topological Polar Surface Area | 73.6 |
| Heavy Atom Count | 27 |
| Boiling Point | 556.5±60.0 |
|---|---|
| Melting Point | 174-176 |
| Flash Point | 9.7 °C (49.5 °F) - closed cup |
| LogP | 2.81 |
| LogP | 3.54 |
| Dissociation Constants | 7.06 |
quetiapine; 111974-69-7; quetiapina; Norsic; quetiapinum; 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol; 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol; BGL0JSY5SI; DTXSID9023546; Quetiapine extended release; NSC-758918; 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol; Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-; CHEBI:8707; DTXCID903546; Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-
| Reported hazard statements | H302 (100%), H318 (75%), H335 (25%), H400 (25%), H410 (50%), H412 (25%), H225, H301 |
|---|
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (75%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
quetiapine fumarate · CAS 111974-72-2 · C21H25N3O2S. UNII BGL0JSY5SI. Boiling Point: 556.5±60.0; Melting Point: 174-176; Flash Point: 9.7 °C (49.5 °F) - closed cup.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 富马酸喹硫平