quetiapine fumarate

Description

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.

Identification

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

Computed Descriptors

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
Formal Charge	0

Physical & Chemical Properties

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

Physical description & handling notes

• Solid
• 49.4 [ug/mL] (The mean of the results at pH 7.4)
• Stable under recommended storage conditions.
• 188.6 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3044201]
• 192.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3044201]
• 183.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3044201]

GHS Hazard Classification

Reported hazard statements	H302 (100%), H318 (75%), H335 (25%), H400 (25%), H410 (50%), H412 (25%), H225, H301

Documented Uses

• Use (kg) in Switzerland (2009): >2500
• Use (kg; approx.) in Germany (2009): >10000
• Use (kg; exact) in Germany (2009): 18887
• Consumption (g per capita) in Switzerland (2009): 0.32
• Consumption (g per capita; approx.) in Germany (2009): 0.12
• Consumption (g per capita; exact) in Germany (2009): 0.23

Synonyms

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)-

Frequently Asked Questions

What are the CAS number and molecular formula of quetiapine fumarate?

CAS 111974-72-2; molecular formula C21H25N3O2S; molecular weight — g/mol.

What other names is quetiapine fumarate known by?

quetiapine, 111974-69-7, quetiapina, Norsic, quetiapinum, 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.

Is quetiapine fumarate classified as hazardous?

Hazard statements reported: H302, H318, H335, H400, H410.

What are the key physical properties of quetiapine fumarate?

Boiling Point: 556.5±60.0; Melting Point: 174-176; Flash Point: 9.7 °C (49.5 °F) - closed cup; LogP: 2.81.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.