8-(4-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编号: 175819
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12c(Nc3c(C(=N1)N1CCN(CC1)C)cc(s3)C=O)cccc2
• 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

名称和登记号

名称

• IUPAC标准名: 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-hexaene-5-carbaldehyde
• IUPAC传统名: 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-hexaene-5-carbaldehyde
• 别名: 4-(4-Methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine-2-methanal; Integrol 2-Carboxaldehyde; Lanzac 2-Carboxaldehyde; Oleanz 2-Carboxaldehyde; Oliza 2-Carboxaldehyde; Oltal 2-Carboxaldehyde; Zyprexa 2-Carboxaldehyde; Olanzapine 2-Carboxaldehyde

登记号

• CAS号: 1330277-34-3
• PubChem SID: 164231729
• PubChem CID: 71751299

理论计算性质

• Acid pKa: 12.734698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5939811
• LogD (pH = 7.4): 2.5420315
• Log P: 2.5875762
• 摩尔折射率: 95.1855 cm^3
• 极化性: 34.57367 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Brown Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O253770

Olanzapine derivative.