[8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaen-5-yl]methanol

• ChemBase ID: 170832
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: C1(=Nc2c(Nc3c1cc(s3)CO)cccc2)N1CCN(CC1)C
• Canonical SMILES: OCc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(CC1)C
• InChI: InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3
• InChIKey: FPDIERBPQFAFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-5-yl]methanol
• IUPAC Traditional name: [8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-5-yl]methanol
• Synonyms: 4-(4-Methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine-2-methanol; LY 290411; 2-Hydroxymethyl Olanzapine

Database IDs

• CAS Number: 174756-45-7
• PubChem SID: 164226742
• PubChem CID: 9840400

CALCULATED PROPERTIES

• Acid pKa: 13.420766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40103385
• LogD (pH = 7.4): 1.8965306
• Log P: 2.107724
• Molar Refractivity: 95.4174 cm^3
• Polarizability: 35.120613 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 167-173°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H947780

A minor metabolite of Olanzapine.

REFERENCES

• Moore, N., et al.: J. Pharmacol. Exper. Ther., 262, 545 (1992)
• Chiu, J., et al.: J. Pharmaceut. Biomed. Anal., 14, 609 (1992)
• Kassahun, K., et al.: Drug Metab. Dispos., 25, 81 (1992)