Basic information
- Name:
Quetiapine fumarate
- CAS No.:
111974-72-2
- Molecular Structure:
- Formula:
- C46H54N6O8S2
- Molecular Weight:
- 883.10
- 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;
- Melting Point:
- 174-176 °C
- Boiling Point:
- 556.5 °C at 760 mmHg
- Flash Point:
- 290.4 °C
- Appearance:
- white crystalline solid
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Chemistry
Product Name: Quetiapine Fumarate (CAS NO.111974-72-2)
Molecular Formula: C46H54N6O8S2
Molecular Weight: 883.086360 g/mol
Appearance: White Crystalline Solid
Melting Point: 174-176°C
Boiling Point: 556.5°Cat760mmHg
Flash Point: 290.4°C
Enthalpy of Vaporization: 88.18 kJ/mol
Vapour Pressure: 3.22E-13 mmHg at 25°C
XLogP3-AA:
H-Bond Donor: 4
H-Bond Acceptor: 14
Structure Descriptors of Quetiapine Fumarate (CAS NO.111974-72-2):
IUPAC Name: 2-[2-(4-benzo[b][1,5]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;(E)-but-2-enedioic acid
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
Isomeric 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
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+
InChIKey: ZTHJULTYCAQOIJ-WXXKFALUSA-N
Categories: Active Pharmaceutical Ingredients; Antipsychotic; Intermediates & Fine Chemicals; Pharmaceuticals; Quetiapine
Uses
Quetiapine Fumarate (CAS NO.111974-72-2) is used as an antipsychotic.
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) .