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-双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇 | 848821-76-1

-双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇
(S)-α,α-bis3,5-bis(Trifluoromethyl)phenyl-2-pyrrolidinemethanol
848821-76-1
C21H15F12NO
525.330747842789
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:-双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇结构式
354335779
名称和标识符
MDL MFCD10566964
InChIKey ITXPGQOGEYWAKW-INIZCTEOSA-N
Inchi 1S/C21H15F12NO/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(35,16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33/h4-9,16,34-35H,1-3H2/t16-/m0/s1
SMILES C([C@H]1NCCC1)(C1C=C(C(F)(F)F)C=C(C(F)(F)F)C=1)(C1C=C(C(F)(F)F)C=C(C(F)(F)F)C=1)O
别名信息
- 中文别名 -
  • (S)-双(3,5-双(三氟甲基)苯基)(吡咯烷-2-基)甲醇
  • S-Α,Α-双(3,5-二三氟甲基苯基)脯氨醇
  • 双(3,5-双(三氟甲基)苯基)(吡咯烷-2-基)甲醇
  • (S)-2-{双[3,5-双(三氟甲基)苯基]羟甲基}吡咯烷
  • (S)-α,α-双(3,5-二三氟甲基苯基)脯氨醇
  • -双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇
  • (S)-双[3,5-双(三氟甲基)苯基](吡咯烷-2-基)甲醇
  • (S)-2-[双[3,5-双(三氟甲基)苯基]羟甲基]吡咯烷
- 英文别名 -
  • 2-Pyrrolidinemethanol, a,a-bis[3,5-bis(trifluoromethyl)phenyl]-, (2S)-
  • (S)-alpha,alpha-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol
  • (S)-Bis(3,5-bis(trifluoromethyl)phenyl)(pyrrolidin-2-yl)methanol
  • (S)-2-{BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]HYDROXYMETHYL}PYRROLIDI
  • bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
  • (S)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol
  • ,&alpha
  • RD-0076
  • (S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl]pyrrolidine
  • (S)-Bis[3,5-bis(trifluoromethyl)phenyl](pyrrolidin-2-yl)methanol
  • (S)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}pyrrolidine
  • (S)-,-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol
  • (S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl](hydroxy)methyl]pyrrolidine
  • (S)-2-[bis(3,5
  • (2S)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol (ACI)
物化性质
实验特性
LogP 7.07850
PSA 32.26000
沸点 391.8±42.0 °C at 760 mmHg
熔点 114.0 to 118.0 deg-C
闪点 190.8±27.9 °C
颜色与性状 No data available
计算特性
精确分子量 525.09600
氢键供体数量 2
氢键受体数量 14
可旋转化学键数量 3
重原子数量 35
复杂度 634
拓扑分子极性表面积 32.299
海关数据
海关编码 2933990090
海关数据

中国海关编码:

2933990090

概述:

2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
London Dispersion Interactions Rather than Steric Hindrance Determine the Enantioselectivity of the Corey-Bakshi-Shibata Reduction
Eschmann, Christian; Song, Lijuan; Schreiner, Peter R., Angewandte Chemie, 2021, 60(9), 4823-4832

合成路线:1 步

反应条件:
参考文献:
Intramolecular [2+2] Photocycloaddition of Cyclic Enones: Selectivity Control by Lewis Acids and Mechanistic Implications
Poplata, Saner; Bauer, Andreas; Storch, Golo ; Bach, Thorsten, Chemistry - A European Journal, 2019, 25(34), 8135-8148

合成路线:1 步

反应条件:
参考文献:
Asymmetric Synthesis of alpha-Amino Phosphonates via Organocatalytic Sulfenylation and [2,3]-Sigmatropic Sulfimide Rearrangement
Deacon, Neil, 2011, , ,

合成路线:1 步

反应条件:
参考文献:
Direct catalytic asymmetric synthesis of α-chiral bicyclo[1.1.1]pentanes
Wong, Marie L. J.; Sterling, Alistair J. ; Mousseau, James J.; Duarte, Fernanda ; Anderson, Edward A., Nature Communications, 2021, 12(1),

合成路线:1 步

反应条件:
参考文献:
Nonenzymatic Acylative Kinetic Resolution of Baylis-Hillman Adducts
Dalaigh, Ciaran O.; Connon, Stephen J., Journal of Organic Chemistry, 2007, 72(18), 7066-7069

合成路线:1 步

反应条件:
参考文献:
Allylic Amine Synthesis via Sulfimide Rearrangement
Challinor, Lee, 2007, , ,

合成路线:1 步

反应条件:
参考文献:
Efficient separation of a trifluoromethyl substituted organocatalyst: just add water
Dalicsek, Zoltan; Pollreisz, Ferenc; Soos, Tibor, Chemical Communications (Cambridge, 2009, (30), 4587-4589

合成路线:1 步

反应条件:
参考文献:
Asymmetric syntheses of (+)- and (-)-collybolide enable reevaluation of kappa-****** receptor agonism
Shevick, Sophia L.; Freeman, Stephan M.; Tong, Guanghu; Russo, Robin J.; Bohn, Laura M.; et al, ChemRxiv, 2021, 1, 1-6
专业数据库参考
PubChemId 354335779
参考资料
Reaxys RN 10313380
化合物详情(旧版)

SMILES

FC(F)(F)C1C=C(C=C(C(F)(F)F)C=1)C(C2NCCC2)(O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3

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