10-chloro-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 164183
• Molecular Formular: C13H8ClNS
• Molecular Mass: 245.72732
• Monoisotopic Mass: 245.00659794
• SMILES: c12c(Sc3c(C(=N1)Cl)cccc3)cccc2
• Canonical SMILES: ClC1=Nc2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H
• InChIKey: ZFOZNNFYECYUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-chloro-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 10-chloro-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 11-Chloro-dibenzo[b,f][1,4]thiazepineDiscontinued (unstable)

Database IDs

• CAS Number: 13745-86-3
• PubChem SID: 162258318
• PubChem CID: 10586481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5414205
• LogD (pH = 7.4): 4.5414205
• Log P: 4.5414205
• Molar Refractivity: 72.5444 cm^3
• Polarizability: 26.605022 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale-Yellow Solid

DETAILS

Toronto Research Chemicals - C365238

A metabolite of Quetiapine.

REFERENCES

• Lindsay, D., et al.: Clin. Pharmacokinet., 40, 509 (2001)