4-{6-chloro-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}-1-methylpiperazin-1-ium-1-olate

• ChemBase编号: 134300
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: C[N+]1(CCN(CC1)C1=Nc2cc(ccc2Nc2c1cccc2)Cl)[O-]
• Canonical SMILES: Clc1ccc2c(c1)N=C(N1CC[N+](CC1)([O-])C)c1c(N2)cccc1
• InChI: InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
• InChIKey: OGUCZBIQSYYWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}-1-methylpiperazin-1-ium-1-olate; 4-{6-chloro-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}-1-methylpiperazin-1-ium-1-olate
• IUPAC传统名: 4-{6-chloro-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,9,12,14-heptaen-10-yl}-1-methylpiperazin-1-ium-1-olate; 4-{6-chloro-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}-1-methylpiperazin-1-ium-1-olate
• 别名: 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e](1,4)diazepine N-oxide; Clozapine N-oxide; 8-Chloro-11-(4-methyl-1-piperazinyl)-5H-dibenzo[b,e][1,4]diazepine N-Oxide; Clozapine N-Oxide

登记号

• CAS号: 34233-69-7
• MDL号: MFCD00210190
• PubChem SID: 24892276; 162228577
• PubChem CID: 2819

理论计算性质

• Acid pKa: 15.899332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.269063
• LogD (pH = 7.4): 2.2757795
• Log P: 2.2758658
• 摩尔折射率: 99.4014 cm^3
• 极化性: 36.000393 Å^3
• 极化表面积: 54.51 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: Acetone; Ether
• 外观: Yellow Solid
• 熔点: 255-260°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• RTECS编号: HP1760000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

详细说明

Sigma Aldrich - C0832

Biochem/physiol Actions
5-HT2 serotonin receptor antagonist; major metabolite of clopazine that can be monitored by HPLC.

Toronto Research Chemicals - C587520

A 5-HT2 antagonist. A major metabolite of clozapine that can be monitored by HPLC. Possesses little or no activity towards serotonin receptors.

参考文献

• Lin, G., et al.: J. Pharm. Sci, 83, 1412 (1994, Roth, B.L., et al.: J. Pharmacol. Exp. Ther., 268, 1403 (1994)