89352-76-1 (埃索美拉唑H193,(5-Desmethoxy-6-methoxy) 1-N-Methyl Omeprazole)

CAS号:
89352-76-1
中文名称:
埃索美拉唑H193
英文名称:
(5-Desmethoxy-6-methoxy) 1-N-Methyl Omeprazole
分子式:
C18H21N3O3S
分子量:
359.44264292717

埃索美拉唑H193(89352-76-1)名称与标识符

名称

中文别名:
埃索美拉唑H193;N -甲基奥美拉唑(异构体的混合物);埃索美拉唑杂质H193;5-甲氧基-2-[[(4-甲氧基-3,5-二甲基-2-吡啶基)甲基]亚磺酰基]-1-甲基-1H-苯并咪唑;埃索美拉唑杂质11(异构体混合物);
英文别名:
N-Methyl OMeprazole (Mixture of isoMers with the Methylated nitrogens of iMidazole);5-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1-methyl-1H-benzo[d]imidazole;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1-methylbenzimidazole,6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1-methylbenzimidazole;N-Methyl Omeprazole;N-Methyl Omeprazole (Mixture of isomers with the methylated nitrogens of imidazole);1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-, (±)- (ZCI);5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-1H-benzimidazole (ACI);Esomeprazole Impurity 11(Mixture of Isomers);(5-Desmethoxy-6-methoxy) 1-N-Methyl Omeprazole;VAK4E4QKJ4;CS-0197480;5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-1H-benzimidazole;(S)-5-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1-methyl-1H-benzo[d]imidazole;UNII-VAK4E4QKJ4;CHEMBL4589446;BS-50563;AC-30004;SCHEMBL2592828;N-METHYLOMEPRAZOLE;5-Methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1-methyl-1H-benzimidazole;89352-76-1;1H-benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1-methyl-;DS-015878;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1H-1,3-benzodiazole;1H-Benzimidazole, 5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-1-methyl-;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1-methylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1-methyl-1,3-benzodiazole;

标识符

MDL:
N/A
InChIKey:
RUGQJBJNYIHOIW-UHFFFAOYSA-N
Inchi:
1S/C18H21N3O3S/c1-11-9-19-15(12(2)17(11)24-5)10-25(22)18-20-14-8-13(23-4)6-7-16(14)21(18)3/h6-9H,10H2,1-5H3
SMILES:
O=S(CC1C(C)=C(OC)C(C)=CN=1)C1N(C)C2C(=CC(=CC=2)OC)N=1

埃索美拉唑H193(89352-76-1)物化性质

实验特性

  • 沸点 : NA
  • 熔点 : 132-135°C
  • 密度 : 1.30

计算特性

  • 精确分子量 : 359.13036271g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 10
  • 同位素质量 : 359.13036271g/mol
  • 重原子数量 : 50
  • 复杂度 : 481
  • 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 : 1
  • 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) : 2.2
  • 拓扑分子极性表面积 : 85.4Ų

埃索美拉唑H193(89352-76-1)安全信息

埃索美拉唑H193(89352-76-1)海关数据

海关编码:
29339900

埃索美拉唑H193(89352-76-1)合成路线

合成路线:1 步
反应条件:
参考文献:
Synthesis of Esomeprazole and Related Proton Pump Inhibitors through Iron-Catalyzed Enantioselective Sulfoxidation
Nishiguchi, Shigenobu; Izumi, Takuhiro; Kouno, Takayoshi; Sukegawa, Junpei; Ilies, Laurean ; et al, ACS Catalysis, 2018, 8(10), 9738-9743
合成路线:1 步
反应条件:
参考文献:
Chemistry of Covalent Inhibition of the Gastric (H+, K+)-ATPase by Proton Pump Inhibitors
Shin, Jai Moo; Cho, Young Moon; Sachs, George, Journal of the American Chemical Society, 2004, 126(25), 7800-7811

埃索美拉唑H193(89352-76-1)参考资料

Reaxys RN:
PubChem CID: