13-chloro-2-[(2,2,6,6-2H4)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 166338
• Molecular Formular: C19H19ClN2
• Molecular Mass: 310.82056
• Monoisotopic Mass: 310.1236763
• SMILES: C1(=C2CCNCC2)c2c(CCc3c1nccc3)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1
• InChI: 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/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
• InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-[(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-chloro-2-[(2,2,6,6-^2H₄)piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine-d4; Aerius-d4; Allex-d4; Azomyr-d4; Clarinex-d4; Descarboethoxyloratadine-d4; NSC 675447-d4; Neoclarityn-d4; Opulis-d4; Sch 34117-d4; Desloratadine-d4

Database IDs

• CAS Number: 381727-29-3
• PubChem SID: 162260471
• PubChem CID: 45038870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74148434
• LogD (pH = 7.4): 1.6871009
• Log P: 3.968538
• Molar Refractivity: 101.0388 cm^3
• Polarizability: 35.369816 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane; Methanol
• Apperance: Pale Yellow to Light Beige Solid
• Melting Point: 150-151°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290252

Labelled Desloratadine (D290250). Nonsedating-type labelled histamine H1-receptor antagonist. An active labelled metabolite of Loratadine. Also inhibits generation and release of inflammatory mediators from basophils and mast cells.

REFERENCES

• Kreutner, W., et al.: Arzneimittel-Forsch., 50, 345 (2000)
• Salmun, L.M., et al.: Clin. Ther., 22, 613 (2000)
• Agrawal, D.K., et al.: Expert Opin. Invest. Drugs, 10, 547 (2000)