13''-chlorodispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.03,8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaene

• ChemBase ID: 166251
• Molecular Formular: C19H19ClN2O
• Molecular Mass: 326.81996
• Monoisotopic Mass: 326.11859092
• SMILES: C12(c3c(CCc4c1nccc4)cc(cc3)Cl)C1(CCNCC1)O2
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C32OC23CCNCC2)nccc1
• InChI: InChI=1S/C19H19ClN2O/c20-15-5-6-16-14(12-15)4-3-13-2-1-9-22-17(13)19(16)18(23-19)7-10-21-11-8-18/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
• InChIKey: MDTVXCIKQZSGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13''-chlorodispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.0^3,^8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaene
• IUPAC Traditional name: 13''-chlorodispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.0^3,^8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaene
• Synonyms: Epoxy Desloratadine; Desloratadine Epoxide

Database IDs

• PubChem SID: 162260384
• PubChem CID: 71315647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07410436
• LogD (pH = 7.4): 0.6382983
• Log P: 3.1496532
• Molar Refractivity: 90.6316 cm^3
• Polarizability: 35.48031 Å^3
• Polar Surface Area: 37.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290275

An impurity of the histamine H1-receptor antagonist Desloratadine (D290250).