CAS Number139079-39-3
Synonyms7-Hydroxy Quetiapine; 7-Hydroxyquetiapine; 11-[4-[2-(2-Hydroxyethoxy)Ethyl]-1-Piperazinyl]-Dibenzo[b,f][1,4]Thiazepin-7-Ol
Molecular FormulaC21H25N3O3S
Molecular Weight399.51
Density1.33 g/cm3
Boiling Point612.4ºC at 760 mmHg
Melting Point56-60ºC
Appearanceliquid
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 139079-39-3 |
| Catalog No. | 2A-3175826 |
| Chinese Name | 7-羟基喹硫平 |
| Synonyms | 7-Hydroxy Quetiapine; 7-Hydroxyquetiapine; 11-[4-[2-(2-Hydroxyethoxy)Ethyl]-1-Piperazinyl]-Dibenzo[b,f][1,4]Thiazepin-7-Ol |
| Molecular Formula | C21H25N3O3S |
| Molecular Weight | 399.51 |
| Density | 1.33 g/cm3 |
| Boiling Point | 612.4ºC at 760 mmHg |
| Melting Point | 56-60ºC |
| Appearance | liquid |
| Storage Condition | -20°C Freezer |
| Application | 7-Hydroxyquetiapine (ICI 214227) is the main active metabolite of the antipsychotic drug quetiapine [1]. |
| PubChem ID | 329815136 |
| MDL Number | MFCD09260019 |
| SMILES | OCCOCCN1CCN(C2=NC(C=CC(O)=C3)=C3SC4=C2C=CC=C4)CC1 |
| InChI | 1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2 |
| InChI Key | VEGVCHRFYPFJFO-UHFFFAOYSA-N |
| NACRES Code | NA.24 |
| UNSPSC | 41116107 |
| Hazard Symbols | transportation |
| Bioactivity | 7-Hydroxyquetiapine (ICI 214227) is the major active metabolite of antipsychotic medicine Quetiapine[1]. Related Catalog Signaling Pathways >> Others >> Others Research Areas >> Neurological Disease References [1]. Bakken GV, et al. Metabolism of quetiapine by CYP3A4 and CYP3A5 in presence or absence of cytochrome B5. Drug Metab Dispos. 2009 Feb;37(2):254-8. Chemical & Physical Properties Density 1.33 g/cm3 Boiling Point 612.4ºC at 760 mmHg Melting Point 56-60ºC Molecular Formula C21H25N3O3S Molecular Weight 399.50700 Flash Point 324.2ºC Exact Mass 399.16200 PSA 93.83000 LogP 1.87300 Vapour Pressure 7.5E-16mmHg at 25°C Index of Refraction 1.666 InChIKey VEGVCHRFYPFJFO-UHFFFAOYSA-N SMILES OCCOCCN1CCN(C2=Nc3ccc(O)cc3Sc3ccccc32)CC1 Storage condition -20°C Freezer |
| Use of | 7-Hydroxyquetiapine (ICI 214227) is the major active metabolite of antipsychotic medicine Quetiapine[1]. Properties Name 6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol Synonym More Synonyms 7-Hydroxyquetiapine Biological Activity Description 7-Hydroxyquetiapine (ICI 214227) is the major active metabolite of antipsychotic medicine Quetiapine[1]. Related Catalog Signaling Pathways >> Others >> Others Research Areas >> Neurological Disease References [1]. Bakken GV, et al. Metabolism of quetiapine by CYP3A4 and CYP3A5 in presence or absence of cytochrome B5. Drug Metab Dispos. 2009 Feb;37(2):254-8. Chemical & Physical Properties Molecular Formula C21H25N3O3S Exact Mass 399.16200 PSA 93.83000 LogP 1.87300 Index of Refraction 1.666 InChIKey VEGVCHRFYPFJFO-UHFFFAOYSA-N |
| Transport Info | Shipping Name: UN |
| MSDS Transport Info | Module 14. Shipping information 14.1 UN dangerous goods number European Land Transport Danger Regulations: 1230 International Maritime Transport Danger Regulations: 1230 International Air Transport Danger Regulations: 1230 14.2 United Nations shipping name European Land Transport Dangerous Regulations: METHANOL, solution IMDG Code: METHANOL, solution IFRS: Methanol, solution 14.3 Transport hazard categories European land transport risk code: 3 (6.1) International sea transport risk code: 3 (6.1) International air transport risk code: 3 (6.1) 14.4 Package group European Dangerous Regulations for land transport: II International Dangerous Regulations for sea transport: II International Dangerous Regulations for air transport: II 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available |
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| OlMesartan Ethyl Ester IMpurity | 144689-23-6 | 2A-4175809 |
| OlMesartan Methyl Ester | 1347262-29-6 | 2A-4175819 |
| Quetiapine N-Oxide | 1076199-40-0 | 2A-3175825 |
| oxiracetaM related substance ISF2560 | 62833-66-3 | 2A-4175826 |
| oxiracetaM related substance ISF3886 | 120428-80-0 | 2A-4175827 |
| QUETIAPINE SULFOXIDE | 329216-63-9 | 2A-3175832 |
| O-TriphenylMethoxy Quetiapine | 844639-06-1 | 2A-3175846 |
| Dabigatran Etexilate iMpurity | 1643377-48-3 | 2A-4175884 |
| Des-(N-2-pyridyl-β-alanine Ethyl Ester) Dabigatran Etexilate 5-Ethyl Carboxylate (Dabigatran IMpurity) | 1408238-36-7 | 2A-4175890 |
| Desethyl Dabigatran Etexilate | 212321-78-3 | 2A-4175895 |
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