3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide hydrate

• ChemBase编号: 171577
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c12N(c3c(CCc1cccc2)cccc3)CCC[N+](C)(C)[O-].O
• Canonical SMILES: [O-][N+](CCCN1c2ccccc2CCc2c1cccc2)(C)C.O
• InChI: InChI=1S/C19H24N2O.H2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20;/h3-6,8-11H,7,12-15H2,1-2H3;1H2
• InChIKey: RQXNUQYIRZIYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide hydrate
• IUPAC传统名: 3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-N,N-dimethylpropanamine oxide hydrate
• 别名: 10,11-Dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine N-Oxide Monohydrate; 5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine 5-oxide Monohydrate; Imipraminoxide Monohydrate; Imipramine N-Oxide Monohydrate

登记号

• CAS号: 6829-98-7
• PubChem SID: 164227487
• PubChem CID: 45039561

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.151038
• LogD (pH = 7.4): 3.1541524
• Log P: 3.1541936
• 摩尔折射率: 92.6505 cm^3
• 极化性: 34.74124 Å^3
• 极化表面积: 30.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Benzene; Ether; Methanol
• 外观: White to Off-White Solid
• 熔点: 93-95°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I466000

A metabolite of Imipramine. Used as an antidepressant.

参考文献

• Fishman, V., et al.: Porc. Soc. Exp. Biol. Med., 110, 187 (1962)
• Nagy, A., et al.: Acta Pharmacol. Toxicol., 42, 58 (1962)