5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene

• ChemBase ID: 165766
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c12c(Nc3c(C(=N1)N1CCNCC1)cc(s3)C)cccc2
• Canonical SMILES: Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCNCC1
• InChI: InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3
• InChIKey: FHPIXVHJEIZKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene
• IUPAC Traditional name: 5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene
• Synonyms: 2-methyl-4-(1-piperazinyl)-10H-Thieno[2,3-b][1,5]benzodiazepine; 4'-Desmethylolanzapine; Desmethylolanzapine; LY 170055; N-Demethylolanzapine; N-Demethyl Olanzapine

Database IDs

• CAS Number: 161696-76-0
• PubChem SID: 162259899
• PubChem CID: 9948206

CALCULATED PROPERTIES

• Acid pKa: 14.174482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.01045767
• LogD (pH = 7.4): 1.5699168
• Log P: 3.0054471
• Molar Refractivity: 88.579 cm^3
• Polarizability: 32.575325 Å^3
• Polar Surface Area: 39.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: Yellow Solid
• Melting Point: 178-180°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D230970

A metabolite of Olanzapine.