2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase编号: 53480
• 分子式: C14H13N
• 平均质量: 195.25972
• 单一同位素质量: 195.10479942
• SMILES: N1c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: c1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
• InChIKey: ZSMRRZONCYIFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene; 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene; 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene
• IUPAC传统名: 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene; 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene; 2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene; 2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaene
• 别名: 亚胺联苄; 亚氨基二苄; 10,11-二氢-5H-二苯并[b,f]氮杂卓; 亚胺联苄; 二苯基亚胺; 10,11-Dihydro-5H-dibenzo[b,f]azepine; Iminodibenzyl; IMINO DIBENZYL; 10,11-Dihydro-5H-dibenz[b,f]azepine; 10,11-Dihydro-5H-dibenz[b,f]azepine; Iminodibenzyl; 10,11-Dihydrodibenz[b,f]azepine; 2,2'-Iminobibenzyl; 2,2'-Iminodibenzyl; Iminobibenzyl; NSC 72110

登记号

• CAS号: 494-19-9
• EC号: 207-787-1
• MDL号: MFCD00005070
• Beilstein号: 152732
• PubChem SID: 162058243; 24895929; 24880398
• PubChem CID: 10308

理论计算性质

• Acid pKa: 19.674911
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9762845
• LogD (pH = 7.4): 3.9762883
• Log P: 3.9762886
• 摩尔折射率: 62.8244 cm^3
• 极化性: 23.921215 Å^3
• 极化表面积: 12.03 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

• 熔点: 104-108 °C; 104-108°C; 105-108 °C(lit.); 105-108°C

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: HN8950000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (GC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C14H13N

详细说明

MP Biomedicals - 05201607

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I1308

包装
25 g in glass bottle

Toronto Research Chemicals - D448870

10,11-Dihydro-5H-dibenzo[b,f]azepine is a metabolite of the tricyclic antidepressant, Imipramine (I465980). 10,11-Dihydro-5H-dibenzo[b,f]azepine can be used as a chromogenic probe for the quantification of hydrogen peroxide and glucose.

参考文献

• Crammer, J.L. et al.: Psychopharmacologia, 18, 26 (1970)
• Christiansen, J. et al.: J. Pharm. Pharmacol., 25, 604 (1970)
• Hackett, A.M. et al.: Xenobiotica, 14, 491 (1970)
• Nagaraja, P. et al.: Anal. Biochem., 395, 231 (1970)