1-methyl-4-{6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-ylidene}piperidine

• ChemBase ID: 165838
• Molecular Formular: C19H19NS
• Molecular Mass: 293.42586
• Monoisotopic Mass: 293.12382061
• SMILES: c12c(C(=C3CCN(CC3)C)c3c(C=C1)scc3)cccc2
• Canonical SMILES: CN1CCC(=C2c3ccsc3C=Cc3c2cccc3)CC1
• InChI: InChI=1S/C19H19NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-7,10,13H,8-9,11-12H2,1H3
• InChIKey: HRIKDQASFPAXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-ylidene}piperidine
• IUPAC Traditional name: 1-methyl-4-{6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-ylidene}piperidine
• Synonyms: 4-(4H-Benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)-1-methylpiperidine; 10-Deoxo-9,10-dehydro Ketotifen

Database IDs

• CAS Number: 4673-38-5
• PubChem SID: 162259971
• PubChem CID: 67928004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9146332
• LogD (pH = 7.4): 3.666531
• Log P: 4.295723
• Molar Refractivity: 102.0641 cm^3
• Polarizability: 34.998104 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231580

Ketotifen (K315100) impurity, as new, potent 5-HT2A receptor.

REFERENCES

• Mokrosz, M.J., et al.: Archiv. Pharmazie, 328, 659 (1995)