92288-93-2 (环戊二烯四氯化钼,Ethyl 2,4-Dioxo-4-(2-pyridinyl)butanoate)

CAS号:
92288-93-2
中文名称:
环戊二烯四氯化钼
英文名称:
Ethyl 2,4-Dioxo-4-(2-pyridinyl)butanoate
分子式:
C11H11NO4
分子量:
221.209343194962

环戊二烯四氯化钼(92288-93-2)名称与标识符

名称

中文别名:
2,4-二氧代-4-(2-吡啶基)丁酸乙酯;2,4-二氧代-4-(吡啶-2-基)丁酸乙酯;环戊二烯四氯化钼;
英文别名:
Ethyl 2,4-dioxo-4-(pyridin-2-yl)butanoate;ethyl 2,4-dioxo-4-(2-pyridinyl)butanoate;ethyl 2,4-dioxo-4-pyridin-2-ylbutanoate;2,4-dioxo-4-pyridin-2-yl-butyric acid ethyl ester;4-(2-pyridyl)-2;4-(2-pyridyl)-2,4-dioxobutanoic acid ethyl ester;4-dioxobutanoic acid ethyl ester;ethyl 4-(2-pyridyl)-2,4-dioxobutanoate;ethyl 4-(pyridin-2-yl)-2,4-dioxobutyrate;ethyldioxopyridinylbutanoate;2-Pyridinebutyric acid, α,γ-dioxo-, ethyl ester (7CI);Ethyl α,γ-dioxo-2-pyridinebutanoate;DTXSID20479133;4-(2-Pyridyl)-2,4-dioxo butanoic acid ethyl ester;J-520673;W17769;ethyl 4-(2-pyridyl)-2,4-dioxobutyrate;DA-34381;ethyl 2,4-dioxo-4-(2-pyridinyl)butanoate, AldrichCPR;MFCD08056636;ethyl 4-(2-pyridyl)-2, 4-dioxobutanoate;SY027450;AKOS000210401;5Z-0610;ethyl 2,4-dioxo-4-(2-pyridyl)butanoate;FBIPIHMTJUPZJB-UHFFFAOYSA-N;SCHEMBL1065225;92288-93-2;

标识符

MDL:
MFCD08056636
InChIKey:
FBIPIHMTJUPZJB-UHFFFAOYSA-N
Inchi:
1S/C11H11NO4/c1-2-16-11(15)10(14)7-9(13)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3
SMILES:
O=C(C(CC(C1C=CC=CN=1)=O)=O)OCC

环戊二烯四氯化钼(92288-93-2)物化性质

实验特性

  • LogP : 0.78660
  • PSA : 73.33000
  • 熔点 : 70-72°

计算特性

  • 精确分子量 : 221.06900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 6
  • 同位素质量 : 221.06880783g/mol
  • 重原子数量 : 16
  • 复杂度 : 288
  • 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 : 0
  • 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) : 1.1
  • 拓扑分子极性表面积 : 73.3Ų

环戊二烯四氯化钼(92288-93-2)安全信息

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环戊二烯四氯化钼(92288-93-2)合成路线

合成路线:1 步
反应条件:
参考文献:
Synthesis of a Library of Iridium-Containing Dinuclear Complexes with Bridging PNNN and PNNP Ligands (BL), [LM(μ-BL)M'L']BF4. 1. Specific Synthesis of Isomeric Heterodinuclear Complexes with Switched Metal Arrangements
Dubs, Christian; Yamamoto, Toshiki; Inagaki, Akiko; Akita, Munetaka, Organometallics, 2006, 25(6), 1344-1358
合成路线:1 步
反应条件:
参考文献:
Synthesis and biological evaluation of a series of 2-(((5-akly/aryl-1H-pyrazol-3-yl)methyl)thio)-5-alkyl-6-(cyclohexylmethyl)-pyrimidin-4(3H)-ones as potential HIV-1 inhibitors
Wu, Yumeng; Tang, Chengrun; Rui, Ruomei; Yang, Liumeng; Ding, Wei; et al, Acta Pharmaceutica Sinica B, 2020, 10(3), 512-528
合成路线:1 步
反应条件:
参考文献:
Discovery of Phenylaminopyridine Derivatives as Novel HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors
Kim, Junwon; Lee, Doohyun; Park, Changmin; So, Wonyoung; Jo, Mina; et al, ACS Medicinal Chemistry Letters, 2012, 3(8), 678-682
合成路线:1 步
反应条件:
参考文献:
Rational design of 2-pyrrolinones as inhibitors of HIV-1 integrase
Ma, Kaiqing; Wang, Penghui; Fu, Wei; Wan, Xiaolong; Zhou, Lu; et al, Bioorganic & Medicinal Chemistry Letters, 2011, 21(22), 6724-6727
合成路线:1 步
反应条件:
参考文献:
Preparation of pyrrolopyrazolones as modulators of FPR1 and methods of using the same
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Improved replicon cellular activity of non-nucleoside allosteric inhibitors of HCV NS5B polymerase: From benzimidazole to indole scaffolds
Beaulieu, Pierre L.; Gillard, James; Bykowski, Darren; Brochu, Christian; Dansereau, Nathalie; et al, Bioorganic & Medicinal Chemistry Letters, 2006, 16(19), 4987-4993
合成路线:1 步
反应条件:
参考文献:
DNDI-6148: A Novel Benzoxaborole Preclinical Candidate for the Treatment of Visceral Leishmaniasis
Mowbray, Charles E. ; Braillard, Stephanie; Glossop, Paul A. ; Whitlock, Gavin A.; Jacobs, Robert T. ; et al, Journal of Medicinal Chemistry, 2021, 64(21), 16159-16176
合成路线:1 步
反应条件:
参考文献:
ATF6 inhibitors and uses thereof as therapeutic agents for treatment of viral infections, neurodegenerative diseases, vascular diseases, or cancer
, World Intellectual Property Organization, , ,
合成路线:1 步
反应条件:
参考文献:
Five-membered heterocyclic amides WNT pathway inhibitor
, World Intellectual Property Organization, , ,
合成路线:1 步
参考文献:
Heteroaromatic bicyclic compound and application antiviral agent for treating RSV
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合成路线:1 步
参考文献:
Preparation of 1-(3-pyridyl or 3-pyridazinyl)-5-heterocyclylpyrazole derivatives as platelet aggregation inhibitors
, World Intellectual Property Organization, , ,
合成路线:1 步
参考文献:
Preparation of pyrazole carboxamide derivatives as platelet aggregation inhibitors for treatment of ischemia
, World Intellectual Property Organization, , ,
合成路线:1 步
参考文献:
Preparation of pyrazole derivatives as antiplatelet aggregation agents for the treatment of ischemic diseases
, World Intellectual Property Organization, , ,
合成路线:1 步
参考文献:
Novel pyrazole acid derivatives, process for their preparation, their use as drugs, and pharmaceutical compositions containing them
, World Intellectual Property Organization, , ,