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Quetiapine fumarate(CAS No. 111974-72-2)

Quetiapine fumarate C46H54N6O8S2 (cas 111974-72-2) Molecular Structure

111974-72-2 Structure

Identification and Related Records

【Name】
Quetiapine fumarate
【Iupac name】
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;
(E)-but-2-enedioic acid
【CAS Registry number】
111974-72-2
【Synonyms】
Ethanol,2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-,(2E)-2-butenedioate (2:1) (salt) (9CI)
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-,(E)-2-butenedioate (2:1) (salt)
Dibenzo[b,f][1,4]thiazepine, ethanol deriv.
ICI 204636
Quetiapine hemifumarate
Seroquel
ZD 5077
ZM204636
【Molecular Formula】
C46H54N6O8S2 (Products with the same molecular formula)
【Molecular Weight】
883.09
【Inchi】
InChI=1/C21H25N3O2S.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
【Canonical SMILES】
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C(=CC(=O)O)C(=O)O
【Isomers smiles】
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.C1CN(CCN1CCOCCO)C2=NC3=CC=
CC=C3SC4=CC=CC=C42.C(=C/C(=O)O)\C(=O)O
【MOL File】
111974-72-2.mol

Chemical and Physical Properties

【Appearance】
white crystalline solid
【Melting Point】
174-176°C
【Boiling Point】
556.5°C at 760 mmHg
【Vapour】
3.22E-13mmHg at 25°C
【Flash Point】
290.4°C
【Computed Properties】
Molecular Weight:883.08636 [g/mol]
Molecular Formula:C46H54N6O8S2
H-Bond Donor:4
H-Bond Acceptor:14
Rotatable Bond Count:14
Exact Mass:882.344454
MonoIsotopic Mass:882.344454
Topological Polar Surface Area:222
Heavy Atom Count:62
Formal Charge:0
Complexity:615
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3

Safety and Handling

【Specification】

?Quetiapine Fumarate , its CAS NO. is 111974-72-2, the synonyms are 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-
piperazinyl)ethoxy)ethanol fumarate (2:1) (salt) ; 2-(2-(4-Dibenzo(b,f)(1,4)thiazepine-11-yl-1-piperazinyl)ethoxy)ethanol ; Ethanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, (E)-2-butenedioate (2:1) (salt) .

Use and Manufacturing

【Usage】

 Quetiapine Fumarate (CAS NO.111974-72-2) is used as an antipsychotic.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents that control agitated psychotic behavior, alleviate acute psychotic states, reduce psychotic symptoms, and exert a quieting effect. They are used in SCHIZOPHRENIA; senile dementia; transient psychosis following surgery; or MYOCARDIAL INFARCTION; etc. These drugs are often referred to as neuroleptics alluding to the tendency to produce neurological side effects, but not all antipsychotics are likely to produce such effects. Many of these drugs may also be effective against nausea, emesis, and pruritus.

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