13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

• ChemBase编号: 170695
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: C1(=Nc2c(Oc3c1cc(cc3)Cl)ccc(c2)O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3
• InChIKey: VNJRIWXLPIYFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
• IUPAC传统名: 13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
• 别名: 2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepin-8-ol; 8-Hydroxy Loxapine

登记号

• CAS号: 61443-77-4
• PubChem SID: 164226605
• PubChem CID: 43655

理论计算性质

• Acid pKa: 9.222535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4889562
• LogD (pH = 7.4): 2.9514747
• Log P: 3.157037
• 摩尔折射率: 97.092 cm^3
• 极化性: 36.073505 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 212-215°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H943730

The inactive metabolite of Loxapine.

参考文献

• Bradford, M., et al.: Anal. Biochem., 72, 248 (1976)
• Fitton, A., et al.: Drugs, 40, 722 (1976)
• Jann, M., et al.: Clin. Pharmacokinet., 24, 161 (1976)
• Jennison, T., et al.: J. Anal. Toxicol., 21, 73 (1976)