(9,10-2H2)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride; bis((2H1)methane); bis((2H2)dihydrogen)

• ChemBase编号: 171569
• 分子式: C17H18ClNO
• 平均质量: 287.78392
• 单一同位素质量: 287.10769188
• SMILES: c12c(N(c3c(C=C1)cccc3)C(=O)Cl)cccc2.C.C
• Canonical SMILES: ClC(=O)N1c2ccccc2C=Cc2c1cccc2.C.C
• InChI: InChI=1S/C15H10ClNO.2CH4/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-10H;2*1H4
• InChIKey: ZSNVBIWVSMUOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride; bis((^2H₁)methane); bis((^2H₂)dihydrogen)
• IUPAC传统名: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride; bis((^2H₁)methane); bis(deuterium)
• 别名: 5H-Dibenz[b,f]azepine-5-carbonyl Chloride-d8; 5-(Chlorocarbonyl)-5H-dibenz[b,f]azepine-d8; N-(Chlorocarbonyl)-5H-dibenz[b,f]azepine-d8; Iminostilbene N-Carbonyl Chloride-d8 (Major)

登记号

• PubChem SID: 164227479
• PubChem CID: 71749468

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1063027
• LogD (pH = 7.4): 4.1063027
• Log P: 4.1063027
• 摩尔折射率: 73.9243 cm^3
• 极化性: 27.664894 Å^3
• 极化表面积: 20.31 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - I445012

An intermediate in the preparation of Carbamazepine.

参考文献

• Bellucci, G., et al.: J. Med. Chem., 30, 768 (1987)
• Takayama, H., et al.: Bioorg. Med. Chem. Lett., 17, 4729 (1987)