2-(3-chloropropyl)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde

• ChemBase编号: 164605
• 分子式: C18H18ClNO
• 平均质量: 299.79462
• 单一同位素质量: 299.10769188
• SMILES: N1(c2c(CCc3c1cccc3)cc(cc2)C=O)CCCCl
• Canonical SMILES: ClCCCN1c2ccc(cc2CCc2c1cccc2)C=O
• InChI: InChI=1S/C18H18ClNO/c19-10-3-11-20-17-5-2-1-4-15(17)7-8-16-12-14(13-21)6-9-18(16)20/h1-2,4-6,9,12-13H,3,7-8,10-11H2
• InChIKey: AAKKLVKYXRKPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• IUPAC传统名: 2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• 别名: 5-(3-Chloropropyl)-10,11-dihydro-2-formyl-5H-dibenz[b,f]azepine

登记号

• CAS号: 1159977-20-4
• PubChem SID: 162258740
• PubChem CID: 46780999

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.636916
• LogD (pH = 7.4): 4.6369166
• Log P: 4.6369166
• 摩尔折射率: 88.5138 cm^3
• 极化性: 33.088688 Å^3
• 极化表面积: 20.31 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: Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - C379735

An intermediate in the preparation of Imipramine derivatives