11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine - CAS 5747-48-8
Catalog: |
BB029713 |
Product Name: |
11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine |
CAS: |
5747-48-8 |
Synonyms: |
6-(1-piperazinyl)benzo[b][1,4]benzothiazepine; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine |
IUPAC Name: | 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine |
Description: | 11-(1-Piperazinyl)dibenzo[b,f][1,4]thiazepine (CAS# 5747-48-8) is a metabolite of Quetiapine, a Benzothiazepine with mixed serotonin and dopamine receptor antagonistic properties used as an antipsychotic. |
Molecular Weight: | 295.40 |
Molecular Formula: | C17H17N3S |
Canonical SMILES: | C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42 |
InChI: | InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2 |
InChI Key: | JLOAJISUHPIQOX-UHFFFAOYSA-N |
Boiling Point: | 405.7 °C at 760 mmHg |
Density: | 1.32 g/cm3 |
Appearance: | Light yellow crystalline |
MDL: | MFCD09835366 |
LogP: | 2.83700 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P201, P202, P260, P261, P264, P270, P272, P280, P281, P301+P312, P302+P352, P308+P313, P314, P321, P330, P333+P313, P363, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
24385309 | 20140501 | Pharmacokinetics and tolerability of extended-release quetiapine fumarate in Han Chinese patients with schizophrenia | Clinical pharmacokinetics |
24062697 | 20130912 | Active metabolites as antidepressant drugs: the role of norquetiapine in the mechanism of action of quetiapine in the treatment of mood disorders | Frontiers in psychiatry |
22008251 | 20120901 | Quetiapine affects neuropeptide Y and corticotropin-releasing hormone in cerebrospinal fluid from schizophrenia patients: relationship to depression and anxiety symptoms and to treatment response | The international journal of neuropsychopharmacology |
22241669 | 20120901 | Measurement of quetiapine and four quetiapine metabolites in human plasma by LC-MS/MS | Biomedical chromatography : BMC |
22688609 | 20120901 | Metabolism of the active metabolite of quetiapine, N-desalkylquetiapine in vitro | Drug metabolism and disposition: the biological fate of chemicals |
Complexity: | 392 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 295.11431873 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 295.11431873 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 52.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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