89797-00-2 (碘喷托,Iopentol)

结构式:
CAS号:
89797-00-2
中文名称:
碘喷托
英文名称:
Iopentol
分子式:
C20H28I3N3O9
分子量:
835.164443016052
简介:
碘喷托是一种药物,分 子 式是CHNOPS·

碘喷托(89797-00-2)名称与标识符

名称

中文别名:
碘喷托;碘克沙醇杂质D;碘克沙醇相关物质D USP标准品;碘喷托 EP标准品;
英文别名:
Iopentol;Iodixanol Related Compound D;5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide;Imagopaque;Iopentolum;UNII-7D6XWX076T;5-[Acetyl(2-hydroxy-3-methylpropyl)amino]-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide;1,3-Benzenedicarboxamide, 5-[acetyl(2-hydroxy-3-methoxypropyl)amino]-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo- (9CI);5-[Acetyl(2-hydroxy-3-methoxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide (ACI);Ivepaque;IOPENTOL [MI];CHEBI:135893;MS-31552;89797-00-2;Q6063892;HY-142121;IOPENTOL [USAN];N,N'-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxy-3-methoxypropyl)acetamido]-2,4,6-triiodoisophthalamide;CS-0377801;NS00122370;CPD. 5411;5-[Acetyl(2-hydroxy-3-methoxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide; 5-[Acetyl(2-hydroxy-3-methoxypropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide; Imagopaque; Ivepaque; USP Ioxdixanol Related Compound D;;CHEMBL2104783;Iopentol [USAN:INN:BAN];1-N,3-N-bis(2,3-dihydroxypropyl)-5-[N-(2-hydroxy-3-methoxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboximidic acid;SCHEMBL24471;DTXSID40869032;IOPENTOL [WHO-DD];D04582;1,3-Benzenedicarboxamide, 5-(acetyl(2-hydroxy-3-methoxypropyl)amino)-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-;Iodixanol related compound d(50 mg)(5-[acetyl(2-hydroxy-3-methylpropyl)amino]-N,N'-bis(2,3-dihydroxypropyl)2,4,6-triiodo-1,3-benze-nedicarboxamide);CPD-5411;N,N'-Bis(2,3-dihydroxypropyl)-5-(N-(2-hydroxy-3-methoxypropyl)acetamido)-2,4,6-triiodoisophthalamide;Iopentol (USAN/INN);IOPENTOL [INN];IOPENTOL [MART.];DB13861;7D6XWX076T;DA-64475;Iopentolum [Latin];

标识符

InChIKey:
IUNJANQVIJDFTQ-UHFFFAOYSA-N
Inchi:
1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)
SMILES:
O=C(C1C(I)=C(N(CC(COC)O)C(C)=O)C(I)=C(C(NCC(CO)O)=O)C=1I)NCC(CO)O

碘喷托(89797-00-2)物化性质

实验特性

  • LogP : 0.17620
  • PSA : 195.87000
  • 折射率 : 1.693
  • 沸点 : 858.8°C at 760 mmHg
  • 闪点 : 473.2°C
  • 密度 : 2.095

计算特性

  • 精确分子量 : 834.89600
  • 氢键供体数量 : 7
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 13
  • 同位素质量 : 834.895959
  • 重原子数量 : 35
  • 复杂度 : 668
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 3
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 3
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 189

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碘喷托(89797-00-2)合成路线

合成路线:1 步
反应条件:
参考文献:
A Selective Process for N-Alkylation in Competition with O-Alkylation: Boric Acid, Borax, and Metaborate as a Cheap and Effective Protecting Group Applicable for Industrial-Scale Synthetic Processes
Bjorsvik, Hans-Rene; Priebe, Hanno; Cervenka, Jan; Aabye, Arne W.; Gulbrandsen, Trygve; et al, Organic Process Research & Development, 2001, 5(5), 472-478

碘喷托(89797-00-2)参考资料

Reaxys RN:
PubChem CID: