8-[4-(2H3)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde

• ChemBase ID: 175820
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: C1(=Nc2c(Nc3c1cc(s3)C=O)cccc2)N1CCN(CC1)C
• Canonical SMILES: O=Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(CC1)C
• InChI: InChI=1S/C17H18N4OS/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/h2-5,10-11,19H,6-9H2,1H3
• InChIKey: MSQVWUCKQZRTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(^2H₃)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde
• IUPAC Traditional name: 8-[4-(^2H₃)methylpiperazin-1-yl]-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde
• Synonyms: 4-(4-Methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine-2-methanal-d3; Integrol-d3 2-Carboxaldehyde; Lanzac-d3 2-Carboxaldehyde; Oleanz-d3 2-Carboxaldehyde; Oliza-d3 2-Carboxaldehyde; Oltal-d3 2-Carboxaldehyde; Zyprexa-d3 2-Carboxaldehyde; Olanzapine-d3 2-Carboxaldehyde

Database IDs

• PubChem SID: 164231730
• PubChem CID: 71751300

CALCULATED PROPERTIES

• Acid pKa: 12.734698
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5939811
• LogD (pH = 7.4): 2.5420315
• Log P: 2.5875762
• Molar Refractivity: 95.1855 cm^3
• Polarizability: 34.57367 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Sulfoxide
• Apperance: Brown Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O253772

Labelled Olanzapine derivative.