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

• ChemBase ID: 171788
• Molecular Formular: C19H19ClN2
• Molecular Mass: 310.82056
• Monoisotopic Mass: 310.1236763
• SMILES: C1(c2c(CCc3c1nccc3)cc(cc2)Cl)C1=CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2C2=CCNCC2)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/h1-2,5-7,9,12,18,21H,3-4,8,10-11H2
• InChIKey: ADSCCBORDDPTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-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-(1,2,3,6-tetrahydro-4-pyridinyl-5H-benzo[5,6]cyclohepta[1,2-b]pyridine Monohydrochloride; Iso Desloratadine Hydrochloride

Database IDs

• CAS Number: 432543-89-0
• PubChem SID: 164227698
• PubChem CID: 18715159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5270601
• LogD (pH = 7.4): 1.3467673
• Log P: 3.7734027
• Molar Refractivity: 91.9498 cm^3
• Polarizability: 35.296425 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Orange Solid
• Melting Point: >155°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I815000

Isodesloratadine is a degradation product of Desloratadine (D290250).

REFERENCES

• Anon, et al.: J. Biol. Chem., 266, 15575 (1991)
• Piwinski. et al.: J. Med. Chem., 34, 457 (1991)