[2-({6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl}oxy)ethyl]dimethylamine

• ChemBase ID: 154788
• Molecular Formular: C18H18ClNOS
• Molecular Mass: 331.85962
• Monoisotopic Mass: 331.07976288
• SMILES: CN(C)CCOC1=Cc2ccccc2Sc2c1cc(cc2)Cl
• Canonical SMILES: CN(CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({6-chloro-2-thiatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl}oxy)ethyl]dimethylamine
• IUPAC Traditional name: compound-4
• Synonyms: 2-[(8-chlorodibenzo[b,f]-thiepin-10-yl)oxy]-N,N-dimethylethanamine; Zotepine

Database IDs

• CAS Number: 26615-21-4
• MDL Number: MFCD00868143
• PubChem SID: 162248926
• PubChem CID: 5736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3511885
• LogD (pH = 7.4): 2.9796066
• Log P: 4.51056
• Molar Refractivity: 97.6063 cm^3
• Polarizability: 37.2649 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-50/53
• Safety Statements: 45-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Storage Temperature: room temp

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C18H18ClNOS

DETAILS

Sigma Aldrich - Z0877

Biochem/physiol Actions
Zotepine is an atypical antipsychotic.