ethyl 4-{13-chloro-5-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

• ChemBase编号: 165101
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: c12c(C(=C3CCN(CC3)C(=O)OCC)c3c(CC2)cc(cc3)Cl)nc(cc1)C#N
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nc(C#N)cc3)Cl)CC1
• InChI: InChI=1S/C23H22ClN3O2/c1-2-29-23(28)27-11-9-15(10-12-27)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-25)26-22(16)21/h5-8,13H,2-4,9-12H2,1H3
• InChIKey: MOMAIAHEAGWRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{13-chloro-5-cyano-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{13-chloro-5-cyano-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
• 别名: 4-(8-Chloro-2-cyano-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester; 2-Cyano Loratadine

登记号

• CAS号: 860010-31-7
• PubChem SID: 162259234
• PubChem CID: 29976517

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7965236
• LogD (pH = 7.4): 4.796526
• Log P: 4.796526
• 摩尔折射率: 122.3265 cm^3
• 极化性: 43.09836 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol; Tetrahydrofuran
• 外观: Light Yellow Solid
• 熔点: 198-200°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C981800

Intermediate for the synthesis of 2-Hydroxymethyl Loratadine.

参考文献

• Cerrada, V., et al.: ARKIVOC, 9, 200 (2005).