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1、Copyright ? 2012 American Chemical Society (ACS). All Rights Reserved.Absolute stereochemistry., Rotation (+).Source of Registration: CA179 ReferencesDocument Type(s): Journal, Patent Predicted Properties: Biological Chemical Density Lipinski and Related Spectra Structure-related Thermal CAS Registr
2、y Number: 138530-94-6C16 H14 F3 N3 O2 S1H-Benzimidazole, 2-( R)-3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinylmethylsulfinyl-1H-Benzimidazole, 2-3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinylmethylsulfinyl-, (R)-; (+)-Lansoprazol; (+)-Lansoprazole; (R)-2-3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridiny
3、lmethylsulfinyl-1H-benzimidazole; ( R)-2-3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridylmethylsulfinyl-1H-benzimidazole; ( R)-Lansoprazole; Dexilant; Dexlansoprazole; Dextrolansoprazole; R-(+)-Lansoprazole; T 168390; TAK 390Deleted CAS Registry Numbers: 1336907-93-7CAS RolePatentsNonpatentsNonspecific
4、Derivativesfrom PatentsNonspecific Derivativesfrom Nonpatents Analytical Study Biological Study Formation, Nonpreparative Occurrence Preparation Process Properties Reactant or Reagent UsesBioactivity IndicatorsReferencesEnzyme inhibitors (all) Proton pump inhibitors34Target IndicatorsReferencesHemop
5、roteins (all) Cytochrome P 450 2C1910Biological PropertiesValueConditionNoteBioconcentration Factor1.0pH 1 Temp: 25 C(5)Bioconcentration Factor1.0pH 2 Temp: 25 C(5)Bioconcentration Factor6.54pH 3 Temp: 25 C(5)Bioconcentration Factor33.0pH 4 Temp: 25 C(5)Bioconcentration Factor50.7pH 5 Temp: 25 C(5)B
6、ioconcentration Factor53.5pH 6 Temp: 25 C(5)Bioconcentration Factor53.8pH 7 Temp: 25 C(5)Bioconcentration Factor53.3pH 8 Temp: 25 C(5)Bioconcentration Factor48.7pH 9 Temp: 25 C(5)Bioconcentration Factor26.3pH 10 Temp: 25 C(5)Chemical PropertiesValueConditionNoteKoc1.0pH 1 Temp: 25 C(5)Koc4.10pH 2 Te
7、mp: 25 C(5)Koc73.3pH 3 Temp: 25 C(5)SciFinder?Page 1名师资料总结 - - -精品资料欢迎下载 - - - - - - - - - - - - - - - - - - 名师精心整理 - - - - - - - 第 1 页，共 3 页 - - - - - - - - - Copyright ? 2012 American Chemical Society (ACS). All Rights Reserved.Koc370pH 4 Temp: 25 C(5)Koc568pH 5 Temp: 25 C(5)Koc600pH 6 Temp: 25 C(
8、5)Koc603pH 7 Temp: 25 C(5)Koc597pH 8 Temp: 25 C(5)Koc546pH 9 Temp: 25 C(5)Koc295pH 10 Temp: 25 C(5)logD-0.69pH 1 Temp: 25 C(5)logD0.41pH 2 Temp: 25 C(5)logD1.66pH 3 Temp: 25 C(5)logD2.37pH 4 Temp: 25 C(5)logD2.55pH 5 Temp: 25 C(5)logD2.58pH 6 Temp: 25 C(5)logD2.58pH 7 Temp: 25 C(5)logD2.58pH 8 Temp:
9、 25 C(5)logD2.54pH 9 Temp: 25 C(5)logD2.27pH 10 Temp: 25 C(5)logP2.5810.810Temp: 25 C(5)Mass Intrinsic SolubilitySparingly Soluble (6.3E-3 g/L)Temp: 25 C(5)Mass SolubilitySoluble (12 g/L)pH 1 Temp: 25 C(5)Mass SolubilitySparingly Soluble (0.92 g/L)pH 2 Temp: 25 C(5)Mass SolubilitySparingly Soluble (
10、0.052 g/L)pH 3 Temp: 25 C(5)Mass SolubilitySparingly Soluble (0.010 g/L)pH 4 Temp: 25 C(5)Mass SolubilitySparingly Soluble (6.6E-3 g/L)pH 5 Temp: 25 C(5)Mass SolubilitySparingly Soluble (6.3E-3 g/L)pH 6 Temp: 25 C(5)Mass SolubilitySparingly Soluble (6.3E-3 g/L)pH 7 Temp: 25 C(5)Mass SolubilitySparin
11、gly Soluble (6.3E-3 g/L)pH 8 Temp: 25 C(5)Mass SolubilitySparingly Soluble (7.0E-3 g/L)pH 9 Temp: 25 C(5)Mass SolubilitySparingly Soluble (0.013 g/L)pH 10 Temp: 25 C(5)Mass SolubilitySparingly Soluble (6.3E-3 g/L)Unbuffered Water pH 6.99 Temp: 25 C(5)Molar Intrinsic SolubilitySparingly Soluble (1.7E
12、-5 mol/L)Temp: 25 C(5)Molar SolubilitySlightly Soluble (0.032 mol/L)pH 1 Temp: 25 C(5)Molar SolubilitySparingly Soluble (2.5E-3 mol/L)pH 2 Temp: 25 C(5)Molar SolubilitySparingly Soluble (1.4E-4 mol/L)pH 3 Temp: 25 C(5)Molar SolubilitySparingly Soluble (2.8E-5 mol/L)pH 4 Temp: 25 C(5)Molar Solubility
13、Sparingly Soluble (1.8E-5 mol/L)pH 5 Temp: 25 C(5)Molar SolubilitySparingly Soluble (1.7E-5 mol/L)pH 6 Temp: 25 C(5)Molar SolubilitySparingly Soluble (1.7E-5 mol/L)pH 7 Temp: 25 C(5)Molar SolubilitySparingly Soluble (1.7E-5 mol/L)pH 8 Temp: 25 C(5)Molar SolubilitySparingly Soluble (1.9E-5 mol/L)pH 9
14、 Temp: 25 C(5)Molar SolubilitySparingly Soluble (3.5E-5 mol/L)pH 10 Temp: 25 C(5)Molar SolubilitySparingly Soluble (1.7E-5 mol/L)Unbuffered Water pH 6.99 Temp: 25 C(5)Molecular Weight369.36(5)pKa9.560.10Most Acidic Temp: 25 C(5)pKa3.640.30Most Basic Temp: 25 C(5)Vapor Pressure2.16E-12 TorrTemp: 25 C
15、(5)Density PropertiesValueConditionNoteDensity1.500.1 g/cm3Temp: 20 C Press: 760 Torr(5)Molar Volume245.85.0 cm3/molTemp: 20 C Press: 760 Torr(5)Lipinski and Related PropertiesValueConditionNoteFreely Rotatable Bonds5(5)H Acceptors5(5)H Donors1(5)H Donor/Acceptor Sum6(5)logP2.5810.810Temp: 25 C(5)Mo
16、lecular Weight369.36(5)SciFinder?Page 2名师资料总结 - - -精品资料欢迎下载 - - - - - - - - - - - - - - - - - - 名师精心整理 - - - - - - - 第 2 页，共 3 页 - - - - - - - - - Copyright ? 2012 American Chemical Society (ACS). All Rights Reserved.(5) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (? 1
17、994-2012 ACD/Labs) (6) Predicted NMR data calculated using Advanced Chemistry Development, Inc. (ACD/Labs) Software V11.01 (? 1994-2012 ACD/Labs) Experimental Properties: Biological Optical and Scattering Spectra (1) Moda, Tiago L.; Bioorganic & Medicinal Chemistry 2007, V15(24), P7738-7745 CAPLUS (
18、2) Miura, M.; Xenobiotica 2005, V35(5), P479-486 CAPLUS (3) Raju, Manne Naga; Tetrahedron Letters 2011, V52(42), P5464-5466 CAPLUS (4) Andersson, Shalini; Chirality 2007, V19(9), P706-715 CAPLUS Spectra PropertiesValueConditionNoteCarbon-13 NMR SpectrumSee spectrum(6)Proton NMR SpectrumSee spectrum(
19、6)Structure-related PropertiesValueConditionNotePolar Surface Area87.1 A2(5)Thermal PropertiesValueConditionNoteBoiling Point555.860.0 CPress: 760 Torr(5)Enthalpy of Vaporization83.723.0 kJ/molPress: 760 Torr(5)Flash Point289.932.9 C(5)Biological PropertiesValueConditionNoteADME (Absorption, Distrib
20、ution,Metabolism, Excretion)See full text(1)CASADME (Absorption, Distribution,Metabolism, Excretion)See full text(2)CASOptical and Scattering PropertiesValueConditionNoteOptical Rotatory Power+152 Conc: 0.5 g/100mL; Solv: chloroform (67-66-3);Wavlen: 589.3 nm; Temp: 20 C; Len: 1.0 dm(4)CASOptical Ro
21、tatory Power-163 Conc: 0.5 g/100mL; Solv: chloroform (67-66-3);Wavlen: 589.3 nm; Temp: 20 C; Len: 1.0 dm(4)CASSpectra PropertiesValueConditionNoteCarbon-13 NMR SpectrumSee full text(3)CASCircular Dichroism SpectrumSee full text(4)CASIR Absorption SpectrumSee full text(3)CASMass SpectrumSee full text(3)CASProton NMR SpectrumSee full text(3)CASSciFinder?Page 3名师资料总结 - - -精品资料欢迎下载 - - - - - - - - - - - - - - - - - - 名师精心整理 - - - - - - - 第 3 页，共 3 页 - - - - - - - - -