ethyl 4-{13-chloro-7-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: 165102
• 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)nccc1C#N
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3C#N)Cl)CC1
• InChI: InChI=1S/C23H22ClN3O2/c1-2-29-23(28)27-11-8-15(9-12-27)21-19-6-4-18(24)13-16(19)3-5-20-17(14-25)7-10-26-22(20)21/h4,6-7,10,13H,2-3,5,8-9,11-12H2,1H3
• InChIKey: SEMUBDLGVZWDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{13-chloro-7-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-7-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-4-cyano-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-Piperidinecarboxylic Acid Ethyl Ester; 4-Cyano Loratadine

登记号

• CAS号: 860010-33-9
• PubChem SID: 162259235
• PubChem CID: 29976521

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4106736
• LogD (pH = 7.4): 4.4106755
• Log P: 4.4106755
• 摩尔折射率: 122.6985 cm^3
• 极化性: 43.09346 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: Pale Brown Solid
• 熔点: 82-95°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C981805

Intermediate for the synthesis of 4-Hydroxymethyl Loratadine.

参考文献

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