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[ CAS No. 133745-75-2 ] {[proInfo.proName]}

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Chemical Structure| 133745-75-2
Chemical Structure| 133745-75-2
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Quality Control of [ 133745-75-2 ]

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Product Details of [ 133745-75-2 ]

CAS No. :133745-75-2 MDL No. :MFCD00144885
Formula : C12H10FNO4S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RLKHFSNWQCZBDC-UHFFFAOYSA-N
M.W : 315.34 Pubchem ID :588007
Synonyms :

Calculated chemistry of [ 133745-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.29
TPSA : 88.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 4.53
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 2.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0803 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0267 mg/ml ; 0.0000847 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0137 mg/ml ; 0.0000435 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.97

Safety of [ 133745-75-2 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P405 UN#:
Hazard Statements:H315-H319-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 133745-75-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 133745-75-2 ]

[ 133745-75-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 6651-36-1 ]
  • [ 133745-75-2 ]
  • [ 694-82-6 ]
YieldReaction ConditionsOperation in experiment
47% With hydrogenchloride; In dichloromethane; EXAMPLE 5 This Example is directed to the fluorination of trimethylsilyloxycyclohexene ((CH3)3 SiOC6 H9) to form 2-fluorocyclohexanone (C6 H9 FO). A solution of 5 millimoles trimethyl-silyloxycyclohexene in 10 milliliters dichloromethane was dropped into a solution of 6 millimoles N-fluorobenzenesulfonimide prepared according to Example 1 above in 15 milliliters dichloromethane. The mixture was stirred for 24 hours at room temperature. 60 milliliters 0.1N hydrogen chloride were poured into the mixture and stirring was continued for 10 minutes. The mixture was extracted with dichloromethane and the organic layers were washed with water and brine. A 47% yield of 2-fluorocyclohexanone was obtained.
  • 2
  • [ 594-19-4 ]
  • [ 133745-75-2 ]
  • [ 161117-83-5 ]
  • t-butyl N-(4-fluoro-2-methoxy-pyridin-3-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; In tetrahydrofuran; water; pentane; 49. Preparation of t-Butyl N-(4-Fluoro-2-methoxy-3-pyridinyl)carbamate To a solution of 8 g (35.7 mmol) of t-butyl N-(2-methoxy-3-pyridyl)carbamate in 200 mL of dry tetrahydrofuran was added with stirring at -60 C., 46.2 mL (78.5 mmol) of 1.7M t-butyl lithium in pentane. The resulting solution was allowed to warm slowly with stirring to -20 C. over a 20 to 30 min period. It was then cooled to about -60 C. and 12.2 g (38.7 mmol) of N-fluorodibenzenesulfonimide was added with stirring all at once. The mixture was allowed to warm to -20 C. and was poured into 500 mL of ether. The resulting ethereal solution was washed with a mixture of 2.5 g (41.7 mmol) of acetic acid and 150 mL of water. The aqueous phase was extracted with 200 mL of ether. The ethereal extracts were combined, dried over magnesium sulfate, filtered, and concentrated by evaporation. The residue was purified by flash chromatography to obtain 6.7 g (77 percent of theory) of the title compound as a colorless solid melting at 75-77 C. Elemental Analysis C11 H15 FN2 O3 Calc.: %C, 54.5; %H, 6.24; %N, 11.6 Found: %C, 54.2; %H, 6.39; %N, 11.4 1 H NMR (CDCl3): 7.88 (dd, 1H, j=5.8, 7.6); 6.68 (dd, 1H, j=5.8, 8.9); 5.9 (br, 1H); 3.9 (s, 3H); 1.45 (s, 9H).
With acetic acid; In tetrahydrofuran; water; pentane; 9. Preparation of t-butyl N-(4-Fluoro-2-methoxy-3-pyridinyl)carbamate To a solution of 8 g (35.7 mmol) of t-butyl N-(2-methoxy-3-pyridyl)carbamate in 200 mL of dry tetrahydrofuran was added with stirring at -60 C., 46.2 mL (78.5 mmol) of 1.7M t-butyl lithium in pentane. The resulting solution was allowed to warm slowly with stirring to -20 C. over a 20 to 30 min period. It was then cooled to about -60 C. and 12.2 g (38.7 mmol) of N-fluorodibenzenesulfonimide was added with stirring all at once. The mixture was allowed to warm to -20 C. and was poured into 500 mL of ether. The resulting ethereal solution was washed with a mixture of 2.5 g (41.7 mmol) of acetic acid and 150 mL of water. The aqueous phase was extracted with 200 mL of ether. The ethereal extracts were combined, dried over magnesium sulfate, filtered, and concentrated by evaporation. The residue was purified by flash chromatography to obtain 6.7 g (77 percent of theory) of the title compound as a colorless solid melting at 75-77 C. Elemental Analysis C11 H15 FN2 O3 Calc.: %C, 54.5; %H, 6.24; %N, 11.6 Found: %C, 54.2; %H, 6.39; %N, 11.4. 1 H NMR (CDCl3): 7.88 (dd, 1H, j=5.8, 7.6); 6.68 (dd, 1H, j=5.8, 8.9); 5.9 (br, 1H); 3.9 (s, 3H); 1.45 (s, 9H
  • 3
  • [ 399-54-2 ]
  • [ 133745-75-2 ]
  • [ 1373436-79-3 ]
  • 4
  • [ 292638-84-7 ]
  • [ 326-62-5 ]
  • [ 133745-75-2 ]
  • 2-(2-fluorophenyl)-N-(1-phenyl-2-(N-(phenylsulfonyl)phenylsulfonamido)ethyl)acetamide [ No CAS ]
  • 5
  • [ 61995-52-6 ]
  • [ 133745-75-2 ]
  • C22H17BrN2O5S2 [ No CAS ]
  • 6
  • [ 1273-73-0 ]
  • [ 133745-75-2 ]
  • monofluoroferrocene [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% A: Fromferrocene: Synthesis according to the general procedurementioned above. The product is obtained with a purity >95%,containing traces of ferrocene and difluoroferrocene as indicated by1H NMR. If necessary these can be removed by HPLC.HPLC: CH3CN/H2O (60/40; isocratic). Orange solid (490 mg,2.4 mmol, 42%);B: From <strong>[1273-73-0]bromoferrocene</strong>:Under a positive pressure of argon, freshly sublimated mono<strong>[1273-73-0]bromoferrocene</strong>(300 mg, 1.14 mmol) was dissolved in dry tetrahydrofuran(20 ml) and the resulting yellow solution was cooledto 78 C. Over a period of 5 min n-butyllithium in n-hexane(0.5 ml, 1.25 mmol, 2.5 M) was added, ensuring that the temperaturedoes not exceed 70 C. After stirring for 2 h at 5 C, thesuspension of NFSI (4.3 g, 14 mmol) in diethylether (50 ml) wasadded at once. Subsequently, the reaction mixture was directlysubjected to water-cooled column (20 mm ) containing neutralalumina (Activity III). The column was washed with hexanes untilthe eluate was colorless. The organic solvents were removed underreduced pressure and the product was obtained as an orange solid.HPLC: CH3CN/H2O (60/40; isocratic). Orange solid (204 mg,1.0 mmol, 79%);1H NMR (CDCl3): δ 4.30 (dt, JHH, HF 3.0, 2.0 Hz, 2H, CpH), 4.26(s, 5H, CpH), 3.79 (td, JHH, HF 2.1, 1.3 Hz, 2H, CpH). 13C NMR(CDCl3): δ 135.8 (d, 1JCF 268 Hz, C1), 69.4 (s, C10-50), 61.2 (d,3JCF 3.8 Hz, C3,4), 56.2 (d, 2JCF 15.2 Hz, C2,5). 19F{1H} NMR(CDCl3): δ 189 (s). IR (solid): cm1 3098 (w), 1467 n(C-Caromatic,vs); 1239 n(CeF, m), 1103 (m), 803 (vs), 632 (m). MS (EI): m/z 204[M], 128 [Cp2], 121 [CpFe]; calcd for C10H9FFe 204. Anal. Calcdfor C10H9FFe: C, 58.87; H, 4.45. Found: C, 58.65; H, 4.24.
  • 7
  • [ 1293-65-8 ]
  • [ 133745-75-2 ]
  • 1,1'-difluoroferrocene [ No CAS ]
YieldReaction ConditionsOperation in experiment
10% 1,10-Dibromoferrocene [23] (300 mg, 0.87 mmol) was dried for3hat 2*102 mbar in a Schlenk flask. Afterwards, itwas dissolved indry diethylether (2 ml) forming a clear yellow solution. In a separateSchlenk flask diethylether (4 ml) was cooled to 78 C and tertbutyllithiumin n-hexane (2.3 ml, 3.66 mmol,1.6M) was added. Thedissolved 1,10<strong>[1293-65-8]dibromoferrocene</strong> was added dropwise to the tertbutyllithiumsolution over a period of 5 min. The resulting mixturewas stirred at 78 C for 1 h. In an additional Schlenk flask NFSI(1.15 g, 3.66 mmol), which had been dried for 3 h in vacuo, wasdissolved in tetrahydrofurane (6 ml). The NFSI solutionwas added tothe reaction mixture within 2 min. Directly after the addition thesolution was quenched with NaBH4 and 20 ml 0.1 M Ca(OH)2.Pentane (50 ml)was added and the two-phase systemwas stirred for1 h. The organic phase was separated and washed 3 times withwater. All solvents were carefully removed in vacuo. The crudeproduct was filtered through alumina (Activity III, diameter 2 cm,length 25 cm) with pentane as mobile phase. After evaporation ofthe solvent, the crude product was purified by HPLC (CH3CN/H2O(70:30); isocratic). The HPLC fractions were extracted with pentane(4 20 ml). The organic phase was dried with MgSO4 and carefullyevaporated in vacuo (the product is volatile). The product was obtainedas a yellow solid.HPLC: CH3CN/H2O (70:30; isocratic). Yellow solid (20 mg,0.09 mmol, 10%);1H NMR (CDCl3): delta 4.39 (app. q, JHH, HF 2.2 Hz, 4H, CpH),3.91e3.89 (app. m, 4H, CpH). 13C NMR (CDCl3): delta 135.9 (d,1JCF 269 Hz, C1,10), 62.5 (d, 3JCF 3.8 Hz, C3,30,4,40), 57.5 (d,2JCF 15.1 Hz, C2,20,5,50). 19F{1H} NMR (CDCl3): delta 189 (s). IR (solid): cm1 3108 (w), 1463 n(C-Caromatic, vs); 1242 n(CeF, m), 1020 (m),803 (vs), 634 (m). MS (EI): m/z 222 [M], 139 [M CpF], 128[Cp2]; calcd for C10H8F2Fe 222.Anal. Calcd for C10H8F2Fe: C, 54.10;H, 3.63. Found: C, 53.33; H, 3.70.
  • 8
  • [ 1293-65-8 ]
  • [ 133745-75-2 ]
  • 1-fluoro-1'-bromo-ferrocene [ No CAS ]
YieldReaction ConditionsOperation in experiment
46% 1,10-Dibromoferrocene [23] (1.8 g, 5.2 mmol) was dried for 3 h at2 * 102 mbar. Subsequently it was dissolved in dry tetrahydrofuran(20 ml) and cooled to 78 C, causing a clear orange solution. Nbutyllithiumin n-hexane (3.7 ml, 5.6 mmol, 1.6 M) was addedslowly over 15 min. The resulting suspension was stirred for anadditional 30 min. In a second Schlenk flask, a suspension of NFSI(1.81 g, 5.8 mmol, dried for 3 h in vacuo) in diethylether (20 ml) wasprepared. After 30 min the reaction mixture was transferred intothe NFSI solution via cannula. Directly after the addition the solutionwasquenched with NaBH4 and 50 ml of 0.1MCa(OH)2, and theresulting slurry was diluted with hexane (100 ml). The two phasesystem was stirred for 1 h, the organic phase was separated andwashed three times with water. After evaporation of the solvent invacuo, the resulting brown oil was dissolved again in 50 ml ofhexane and the organic phasewas extracted thrice with 0.2MFeCl3solution and subsequently 3 times with water. The organic phasewas filtered through alumina (Activity III, diameter 2 cm, length25 cm) and dried with MgSO4. After the solvents were evaporatedthe crude product was purified by HPLC (isocratic CH3CN/H2O(70:30); isocratic). The HPLC fractions were extracted with hexane(4 20 ml). The organic phase was dried with MgSO4 and evaporatedin vacuo, leaving the product as a browneorange oil.HPLC: CH3CN/H2O (70:30; isocratic). Browneorange oil (674 mg,2.40 mmol, 46%);1H NMR (CDCl3): delta 4.51 (app. s, 2H, CpH, H2?,5?), 4.33 (app. s, 2H,CpH,H2,5), 4.21 (app. s, 2H, CpH,H3?,4?), 3.88 (app. s, 2H, CpH,H3,4). 13CNMR (CDCl3): delta 135.6 (d, 1JCF 270 Hz, C1), 78.1 (s, C1?), 71.6 (s, C2?,5?),68.6 (s, C3?,4?), 64.0 (d, 3JCF 3.8 Hz, C3,4), 58.7 (d, 2JCF 15.0 Hz, C2,5).19F{1H} NMR (CDCl3): delta 189 (s). IR (ATR): cm-1 3110 (w), 1471 n(CCaromatic,vs); 1242 n(CeF, m),1152 (m), 807 (vs), 657 (m).MS(EI): m/z282 [M], 128 [Cp2]; calcd for C10H8FBrFe 282. Anal. Calcd forC10H8FBrFe: C, 42.45; H, 2.85. Found: C, 42.26; H, 2.86.
  • 9
  • [ 133745-75-2 ]
  • [ 191805-29-5 ]
  • racemic tert-butyl 2-fluoro-1-oxo-8-azaspiro[4.5]decane-8-carboxylate [ No CAS ]
  • tert-butyl 2,2-difluoro-1-oxo-8-azaspiro[4.5]decane-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
351 mg; 573 mg Step a: To a solution of NHMDS (1 M in THF, 8.68 mL, 8.68 mmol) was added a solution of tert-butyl 1-oxo-8-azaspiro[4.Sjdecane-8-carboxylate (2.0 g, 7.89 mmol) in THF (5 mL) at -78 C. After stirring for 30 mm at this temperature, a solution of Nfluorobenzenesulfonamide (2.49 g, 7.89 mmol) in THF (10 mL) was added. After stirring for 3 h at -78 C, the mixture was diluted with sat. aq. NaHCO3 (100 mL) and extracted with DCM (3 x 100 mL). The combined organic phases were washed with brine, dried over Na2504, filtered, and concentrated under reduced pressure. The resulting residue was purified by silica chromatography (0 to 25% gradient of EtOAc/heptane) to give racemic tert-butyl 2-fluoro- 1 -oxo8-azaspiro[4.Sjdecane-8-carboxylate (351 mg, 1.29 mmol), MS m/z 272.1 (M+H), and tert-butyl 2,2-difluoro- 1 -oxo-8-azaspiro[4.Sjdecane-8-carboxylate which coeluted with starting material. The combined difluoro ketone containing fractions were purified by silica chromatography (0 to 5%gradient of MeOH/DCM) to give tert-butyl 2,2-difluoro-1-oxo-8-azaspiro[4.5jdecane-8- carboxylate (573 mg, 1.98 mmol). MS m/z 290.1 (M+H).
  • 10
  • [ 133745-75-2 ]
  • [ 180092-32-4 ]
  • N-((1-methyl-1,3-dihydroisobenzofuran-1-yl)methyl)-N-(phenylsulfonyl)benzenesulfonamide [ No CAS ]
  • 11
  • [ 126-33-0 ]
  • [ 133745-75-2 ]
  • 2-fluoro-2-(phenylsulfonyl)tetrahydrothiophene 1,1-dioxide [ No CAS ]
  • 12
  • [ 13667-12-4 ]
  • [ 133745-75-2 ]
  • C26H19BrFNO2S [ No CAS ]
  • C26H19BrFNO2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With Bathocuproine; cesium fluoride; copper(I) bromide; In 1,2-dichloro-ethane; at 70℃; for 12h;Inert atmosphere; Schlenk technique; Sealed tube; General procedure: Diphenylacetylene (36 mg, 0.20 mmol), NFSI (95 mg, 0.30 mmol,1.5 equiv), bathocuproine (8.7 mg, 24 μmol, 12 mol%), CuBr (2.9 mg, 20 μmol, 10mol%) and CsF (30 mg, 0.20 mmol, 1.0 equiv) were added to a Schlenk tubecontaining a magnetic stirring bar in open air. The tube was evacuated and refilledwith N2 gas following the usual Schlenk technique. Anhydrous 1,2-dichloroethane(2.0 mL, 0.10 M) was added into the tube and the reaction tube was capped with a J.Young O-ring tap. The reaction mixture was stirred and heated at 70 C for 12 h.The mixture was then cooled to room temperature. The crude mixture was filteredthrough a pad of silica gel topped with Na2SO4 in a short column and concentrated invacuo. 2-Fluorobiphenyl (17.2 mg, 0.10 mmol) was added into the crude as aninternal standard and the 19F NMR yield was determined. Purification by flashchromatography on silica gel (hexane/EtOAc = 7:1) followed by concentration invacuo provided 2a in 62% (53.3 mg, 0.124 mmol) yield as white crystals.
  • 13
  • [ 1195-33-1 ]
  • 1-(5-fluoro-2-((4-methoxyphenyl)ethynyl)phenyl)-3-methylbut-3-en-1-one [ No CAS ]
  • [ 133745-75-2 ]
  • N-((2-(((4-bromophenyl)sulfonyl)methyl)-6-fluoro-2-methyl-4-oxo-3,4-dihydronaphthalen-1(2H)-ylidene)(4-methoxyphenyl)-methyl)-N-(phenylsulfonyl)benzenesulfonamide [ No CAS ]
  • 14
  • [ 7677-24-9 ]
  • [ 1798-85-2 ]
  • [ 133745-75-2 ]
  • C22H19BrN2O4S2 [ No CAS ]
  • 15
  • [ 405-03-8 ]
  • [ 133745-75-2 ]
  • C20H16F2N4O4S2 [ No CAS ]
  • C20H16F2N4O4S2 [ No CAS ]
  • 16
  • [ 19955-99-8 ]
  • [ 133745-75-2 ]
  • (S)-N-(1-(3-formylphenyl)ethyl)-N-(phenylsulfonyl)benzenesulfonamide [ No CAS ]
  • N-(1-(3-formylphenyl)ethyl)-N-(phenylsulfonyl)benzenesulfonamide [ No CAS ]
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