5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-
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Grundinformationen
- CAS
183198-49-4- Standard-SMILES
Clc1ccc2c(c1)CCc1cccnc1C2C1=CCNCC1- InChIKey
ADSCCBORDDPTRQ-UHFFFAOYSA-N- Summenformel
- C19H19ClN2
- Durchschnittliche Molmasse
- 310,8 g/mol
- Monoisotopische Masse
- 310,1236763
Namen und Bezeichner
- Bevorzugter Name
- 5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-
- IUPAC
- 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
- Englischer Name
- Iso Desloratadine
- Summenformel
- C19H19ClN2
- Molmasse
- 310.82
Namen und Synonyme
DFV2D34WTY8-Chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridineUNII-DFV2D34WTY5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-8-Chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-5H-benzo(5,6)cyclohepta(1,2-b)pyridineRefChem:199016809-981-7Iso Desloratadine183198-49-4Desloratadine EP Impurity B432543-89-0
Weitere Namen anzeigen
Desloratadine IsoMerIso Desloratadine HClIso Desloratadine DiHClDesloratidine EP Impurity BDesloratadine Impurity B(EP)Desloratadine EP Impurity B ADesloratadine EP Impurity B (IsoDesloratadine Impurity 2（Impurity B）
Iso Desloratadine Hydrochloride8-Chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl-5H-benzo[5,6]cyclohepta[1,2-b]pyridine Monohydrochloride13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene8-Chloro-6,11-dihydro-11-(1,2,3,6-tetrahydro-4-pyridinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; (11RS)-8-chloro-11-(1,2,3,6-tetrahydropyridin-4-yl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; Desloratadine Imp. B (EP)SCHEMBL13188970SCHEMBL31520281AKOS030255572G87541
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 24,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 422
Physikochemische Eigenschaften
- Schmelzpunkt
- 65 °C · >65°C (dec.)
- Siedepunkt
- 454.7 · 454.7±45.0 °C(Predicted)
- Dichte
- 1.212 · 1.212
- storage temp.
- -20 °C · Amber Vial, Hygroscopic, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.28 · 9.28±0.10(Predicted)
- Aggregatzustand
- Solid
- Farbe
- Off-White to Red
- Stabilität
- Hygroscopic, Light Sensitive
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2
- InChIKey
- ADSCCBORDDPTRQ-UHFFFAOYSA-N
- SMILES
- Clc1cc2c(cc1)C(c4ncccc4CC2)C3=CCNCC3
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenIso Desloratadine (Desloratadine EP Impurity B) is an impurity of Desloratadine (D290250), which is a nonsedating-type histamine H1-receptor antagonist. Desloratadine is an active metabolite of Loratadine (L469575). Also inhibits generation and release of inflammatory mediators from basophils and mast cells. An impurity arising in the synthesis of Rupatadine (R701650).
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