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-heptaene; butanedioic acid

• ChemBase编号: 155326
• 分子式: C22H24ClN3O5
• 平均质量: 445.89606
• 单一同位素质量: 445.14044856
• SMILES: CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(cc2)Cl.C(CC(=O)O)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.OC(=O)CCC(=O)O
• InChI: InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: YQZBAXDVDZTKEQ-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-heptaene; butanedioic acid; 13-chloro-10-(4-methylpiperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaene; butanedioic acid
• IUPAC传统名: loxapine; succinic acid
• 别名: 2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine, Succinate; Oxilapine; CL-62362; S-805; SUM-3170; Loxapine, Succinate; Loxapine Succinate; Loxapine succinate salt

登记号

• CAS号: 27833-64-3
• EC号: 248-682-0
• MDL号: MFCD00069298
• PubChem SID: 24277719; 162249464
• PubChem CID: 71399

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3977866
• LogD (pH = 7.4): 3.0634365
• Log P: 3.4606025
• 摩尔折射率: 95.1111 cm^3
• 极化性: 35.46127 Å^3
• 极化表面积: 28.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble; Water
• 外观: white solid; White to Of-White Solid
• 熔点: 150-152°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: WM5750000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... DRD2(1813), DRD4(1815), HTR2A(3356), HTR2B(3357), HTR7(3363)

产品相关信息

• 成盐信息: Succinate
• Empirical Formula (Hill Notation): C18H18ClN3O · C4H6O4

详细说明

Sigma Aldrich - L106

Biochem/physiol Actions
D2/D4 dopamine receptor antagonist; 5-HT2A/2B, 5-H7 serotonin receptor antagonist; dibenzoxazepine antipsychotic agent.

Toronto Research Chemicals - L472750

A D2/D4-Dopamine receptor antagonist. A serotonergic receptor antagonist. A dibenzoxazepine antipsychotic agent.

参考文献

• Shen, Y., et al.: J. Biol. Chem., 268, 18200 (1993)
• Fiorella, D., et al.: Psychopharmacology, 121, 347 (1993)
• Glusa, E., et al.: Br. J. Pharmacol., 130, 692 (2000)