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Chemical Structure| 173035-10-4
Chemical Structure| 173035-10-4
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Product Details of [ 173035-10-4 ]

CAS No. :173035-10-4 MDL No. :MFCD04973305
Formula : C21H27ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 342.91 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 173035-10-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.04
TPSA : 6.25 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.95
Log Po/w (XLOGP3) : 5.54
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 5.18
Log Po/w (SILICOS-IT) : 4.91
Consensus Log Po/w : 2.93

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.000693 mg/ml ; 0.00000202 mol/l
Class : Moderately soluble
Log S (Ali) : -5.43
Solubility : 0.00127 mg/ml ; 0.0000037 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.21
Solubility : 0.0000213 mg/ml ; 0.0000000621 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.65

Safety of [ 173035-10-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 173035-10-4 ]

* 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.

  • Upstream synthesis route of [ 173035-10-4 ]
  • Downstream synthetic route of [ 173035-10-4 ]

[ 173035-10-4 ] Synthesis Path-Upstream   1~20

  • 1
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YieldReaction ConditionsOperation in experiment
96% at 120℃; for 5 h; Inert atmosphere To a solution of diimine (8.0 g, 27.3 mmol) in THF (100 mL) was added NaBH4 (4.24 g, 112.1 mmol) at 0° C. Concentrated HCl (4.5 mL, 2 eq.) was added dropwise over 30 minutes. After the HCl addition, the reaction mixture was stirred at 0° C. for 20 min. Then, 3 M HCl (250 mL) was added carefully to the flask at 0° C. and the mixture was stirred for an additional 1 hr, allowing the temperature to rise to ambient temperature. The resulting white precipitates were filtered and washed with water (200 mL) and 5percent acetone-ether (150 mL). The product (9.4 g, 93percent) was obtained as a white solid and dried in vacuo. To a suspension of the HCl salt (8.5 g, 23 mmol) in HC(OEt)3 (35 mL, 162 mmol) was added 2 drops of HCO2H (adding about 1 mol percent). The reaction mixture was then heated at 120° C. for 5 hr under Ar. Then, the reaction mixture was cooled to an ambient temperature and hexane (200 mL) was added. The mixture was stirred for 1 hr and the white precipitates were filtered, washed with hexane (200 mL) and dried in vacuo to yield the IMesH2.HCl salt (7.6 g, 96percent).
Reference: [1] Synlett, 2006, # 3, p. 493 - 495
[2] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558
[3] Patent: US9403854, 2016, B2, . Location in patent: Page/Page column 41
[4] Tetrahedron, 1999, vol. 55, # 51, p. 14523 - 14534
[5] Organic Syntheses, 2010, vol. 87, p. 77 - 87
[6] Chinese Journal of Chemistry, 2010, vol. 28, # 12, p. 2416 - 2420
[7] Chemistry - A European Journal, 2007, vol. 13, # 25, p. 7195 - 7203
  • 2
  • [ 64-18-6 ]
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YieldReaction ConditionsOperation in experiment
80% at 23 - 130℃; Inert atmosphere A mixture of 1.12 g (3.03 mmol) of N,N'-bis-(2,4,6-trimethylphenylamino)ethane dihydrochloride, 10mL of triethyl orthoformate, and one drop of 96percent formic acid was heated in a distillation apparatus until the ethanol distillation ceased. The temperature of the reaction mixture reached 130 oC. Uponcooling to 23 oC, a colorless solid precipitated which was collected by filtration and dried in vacuo.
Reference: [1] Journal of Organometallic Chemistry, 2013, vol. 743, p. 44 - 48
  • 3
  • [ 122-51-0 ]
  • [ 134030-21-0 ]
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YieldReaction ConditionsOperation in experiment
1.3 g at 110℃; Inert atmosphere In a flask, the imine(1.3 g, 4.45 mmol) was suspended in ethyl alcohol(65 ml), then cooled to 0 °C and sodium borohydride(3.36 g, 89 mmol) was added slowly, after stirring for 30 min, the mixture was reflux until the reaction solution was changed to colorless, the reaction was complete. The solution was cooled to room temperature, then aqueous saturated sodium chloride(12 ml) was added to stir for 30 min, after that, 50 ml water and 40 ml chloroform was added, organic phase was separated, washed with small amount of water, dried under anhydrous sodium sulfate, and then volatiles were removed under vacuum, yielding lightyellow oil. The oil was purged to next step, in the same flask, ammonium chlorite(261.9 mg, 4.9 mmol), and triethyl orthoformate(4 ml) was added, the mixture was stirred under N2 at 110 °C overnight, then ethyl ether was added to separated yellow solid, filtered and then crystaled through dichloromethane and ethyl ether, affording 1.3 g yellow SIMes*HCl in 85percent yield. 1H NMR(CDCl3, 400 MHz): δ 2.30(s, 6H), 2.40(s, 12H), 4.61(s, 4H), 6.97(s, 4H), 7.27(s, 2H), 9.16(s, 1H); 13C NMR(CDCl3, 100 MHz): δ 17.9, 21.0, 51.9, 129.9, 130.3, 135.0, 140.3, 160.1.
1.3 g at 110℃; Inert atmosphere In a flask, the imine (1.3 g, 4.45 mmol) was suspended in ethyl alcohol (65 ml), then cooled to 0 °C and sodium borohydride (3.36 g, 89 mmol) was added slowly, after stirring for 30 min, the mixture was heated to reflux until the color of the solution turn into colorless. Cool to room temperature, then aqueous saturated sodium chloride (12 ml) was added to stir for 30 min, after that, 50 ml water and 40 ml chloroform was added, then organic phase was separated, washed with small amount of water, dried under anhydrous sodium sulfate, and then volatiles were removed under vacuum, yielding light yellow oil. The oil was purged to next step. In the same flask, ammonium chlorite (261.9 mg, 4.9 mmol) and triethyl orthoformate (4 ml) was added, the mixture was stirred under N2 at 110 °C overnight, then ethyl ether was added to separated yellow solid, filtered and then recrystallized by dichloromethane and ethyl ether, affording 1.3 g yellow SIMes*HCl in 85percent yield. 1H NMR (CDCl3, 400 MHz): δ 2.30 (s, 6H), 2.40 (s, 12H), 4.61 (s, 4H), 6.97 (s, 4H), 7.27 (s, 2H), 9.16 (s, 1H); 13C NMR (CDCl3, 100 MHz): δ 17.9, 21.0, 51.9, 129.9, 130.3, 135.0, 140.3, 160.1.
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 7, p. 2784 - 2791
[2] RSC Advances, 2014, vol. 4, # 73, p. 38869 - 38876
[3] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7729 - 7737
[4] Acta Crystallographica Section C: Crystal Structure Communications, 2007, vol. 63, # 6, p. m277-m279
[5] Organometallics, 2010, vol. 29, # 19, p. 4339 - 4345
[6] Tetrahedron Letters, 2012, vol. 53, # 7, p. 815 - 818
[7] Tetrahedron, 2012, vol. 68, # 38, p. 7949 - 7955
  • 4
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  • [ 173035-10-4 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558
[2] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7729 - 7737
[3] Tetrahedron, 1999, vol. 55, # 51, p. 14523 - 14534
[4] Organic Syntheses, 2010, vol. 87, p. 77 - 87
[5] Tetrahedron Letters, 2012, vol. 53, # 7, p. 815 - 818
[6] Tetrahedron, 2012, vol. 68, # 38, p. 7949 - 7955
[7] RSC Advances, 2014, vol. 4, # 73, p. 38869 - 38876
[8] Patent: US9403854, 2016, B2,
  • 5
  • [ 75105-48-5 ]
  • [ 107-06-2 ]
  • [ 173035-10-4 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 10, p. 2075 - 2077
  • 6
  • [ 56222-36-7 ]
  • [ 173035-10-4 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7729 - 7737
[2] Tetrahedron, 1999, vol. 55, # 51, p. 14523 - 14534
[3] Chemical Communications, 2011, vol. 47, # 5, p. 1559 - 1561
[4] Organic Syntheses, 2010, vol. 87, p. 77 - 87
[5] Tetrahedron, 2012, vol. 68, # 38, p. 7949 - 7955
[6] Journal of Organometallic Chemistry, 2013, vol. 743, p. 44 - 48
[7] Patent: US9403854, 2016, B2,
  • 7
  • [ 1181444-57-4 ]
  • [ 122-51-0 ]
  • [ 88-05-1 ]
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Reference: [1] Organic Letters, 2009, vol. 11, # 16, p. 3710 - 3713
  • 8
  • [ 75105-48-5 ]
  • [ 107-06-2 ]
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YieldReaction ConditionsOperation in experiment
58% at 100 - 120℃; for 24 - 50 h; According to method Al, diisopropylethylamine (0.34 mL, 1.96 mmol) was added to a stirred solution of A^/V'-dimesitylformamidine (0.5 g, 1.78 mmo.) and dichloroethane (1.36 mL, 17.8 mmol) in a schienk tube. The tube was evacuated until solvent began to bubble and then sealed and heated to 120 0C for 24 hours. The reaction mixture was then cooled, added to toluene (40 mL) and then brought to reflux. While still hot, the precipitate was collected by vacuum filtration, washed with toluene (5 mL) and dried in vacuo to afford 1,3- dimesityiimidazolinium chloride (0.56 g, 92percent) as a light peach powder.[0039]; Example 2: N,N'-dimesitylformamidine (DMFA; 1 equivalent), 1,2- dichloroethane (DCE), and a magnetic stir bar were charged to a 3-neck round- bottomed flask which was fitted with a refluxing condenser and a thermowell. The flask was heated in an oil bath to the desired temperature and diisopropylethylamine (DIPA) was then added. The flask was kept at the temperature for a period of time. DCE was stripped off by distillation. Toluene was added to the mixture, and the flask was allowed to cool. Acetone was added and the solid was collected by filtration. The solid was dried in a vacuum oven at room temperature for 16 h and at 400C for 8 h. Experimental conditions and results are summarized in Table 3; Example 15: 2,4,6-trimethylanline (TMA; 2 equivalents), triethyl orthoformate (TEOF; 1.1 equivalents), acetic acid (AcOH; 0.05 equivalents), and a magnetic stir bar were charged to a 3-neck round-bottomed flask. The flask was fitted with a thermowell, a distillation head, and a glass stopper. The distillation head was connected to a Liebig condenser, which was in turn connected to a receiving vessel to collect the ethanol evolved during the reaction. The flask was heated in an oil bath to a desired temperature for 6 hours during which time the mixture became a solid mass. Reaction progress was confirmed by GC analysis. When the reaction was complete, 1,2- dichloroethane (DCE; 18-19 equivalents relative to the theoretical amount of DMFA) was added to dissolve the resultant N,M'-dimesitylformamidine (DMFA), The Hunig's base, diisopropylethylamine (DIPA; 1.1 equivalents relative to the theoretical amount of DMFA), was then added to the flask. The mixture was heated to a temperature between 100-1200C for 50 hours. DCE was stripped off by distillation. Toluene was added to the mixture, and the flask was allowed to cool. Acetone was added and the solid was collected by filtration. The solid was <n="20"/>dried in a vacuum oven at room temperature for 16 h and at 400C for 8 h. Experimental conditions and results are summarized in Table 7; Diisopropylethylamine (0.96 ml_, 5.5 mmol, 1.1 equiv) was added to a stirred solution of formamdine (5 mmoi, 1 equiv) and dichloroethane (3.8 mL, 50 mmol, 10 equiv) in a Schlenk tube. The tube was evacuated until the solvent began to bubble, then sealed under static vacuum and heated to 120 °C for 24-168 hours. The reaction mixture was then cooled to room temperature, and excess dichlorooethane was removed in vacuo. The residue was triturated with acetone or hot toluene, and the product was collected by vacuum filtration, washed with excess solvent and dried in vacuo, providing pure product as a colorless powder (85-95percent). Upon sitting overnight, the diisopropylethylamine hydrochloride precipitated from the filtrate; l,3-Bis(2,4,6-trimethylphenyl)-imidazoIin.um chloride (Ib) was prepared according to methods A2 (92percent), B2 (49percent), and C2 (45percent). in 24 hours. The product was collected as a white solid after trituration with boiling toluene. The NMR data are in accordance with those reported, (A. J. Arduengo III et al. Tetrahedron 1999, 55, 14523-14534.)
Reference: [1] Patent: WO2009/62171, 2009, A1, . Location in patent: Page/Page column 12-13; 19-20
  • 9
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Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558
  • 10
  • [ 75-09-2 ]
  • [ 173035-11-5 ]
  • [ 173035-10-4 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 52, p. 12742 - 12749
  • 11
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Reference: [1] Chemical Communications, 2011, vol. 47, # 5, p. 1559 - 1561
  • 12
  • [ 107-06-2 ]
  • [ 122-51-0 ]
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  • [ 413576-73-5 ]
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YieldReaction ConditionsOperation in experiment
45% at 120℃; for 24 h; According to method Cl, dichloroethane (2.23 mL) was added to a schlenk flask charged with 2,4,6-trmethylaniIine (1.64 mL, 11.66 mmo.) and triethyl orthoformate (0.97 mL, 5.83 mmol). The tube was evacuated until solvent began to bubble and then sealed and heated with stirring to 120 0C for 24 hours. The reaction mixture was then cooled, added to toluene (50 mL) and then brought to reflux. While still hot, the precipitate was collected by vacuum filtration, washed with toluene (5 mL) and dried in vacuo to afford 1,3-dimesitylimidazolnium chloride (0.89 g, 45percent) as a light peach powder. [0054] The filtrate was allowed to sit overnight to allow for precipitation of λ^/V'-dimesitylformamidine hydrochloride. The precipitate was collected by vacuum filtration, washed with hexanes (5 mL) and dried in vacuo to afford /V/λ/'-dimesitylformamidine hydrochloride (0.65 g, 35percent) as colorless crystals. Method C2: Dichloroethane (1.9 mL, 25 mmol, 5 equiv) was added to a Schlenk flask charged with the aniline (10 mmol, 2 equiv) and triethyl orthoformate (0.83 mL, 5 mmol, 1 equiv). The tube was evacuated until solvent <n="21"/>began to bubble, then sealed under static vacuum and heated to 120 °C for 24- 36 hours. The reaction mixture was then cooled to room temperature. Unreacted substrates were then removed in vacuo. The residue was triturated with acetone or hot toluene, and the product was collected by vacuum filtration, washed with excess solvent and dried in vacuo, providing pure product as a colorless powder (85-95percent). Upon sitting overnight, the formamidine hydrochloride precipitated from the filtrate; l,3-Bis(2,4,6-trimethylphenyl)-imidazoIin.um chloride (Ib) was prepared according to methods A2 (92percent), B2 (49percent), and C2 (45percent). in 24 hours. The product was collected as a white solid after trituration with boiling toluene. The NMR data are in accordance with those reported, (A. J. Arduengo III et al. Tetrahedron 1999, 55, 14523-14534.)
Reference: [1] Patent: WO2009/62171, 2009, A1, . Location in patent: Page/Page column 11; 17; 19-20
[2] Organic Letters, 2013, vol. 15, # 5, p. 996 - 999
  • 13
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Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7729 - 7737
  • 14
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Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 23, p. 7729 - 7737
  • 15
  • [ 75105-48-5 ]
  • [ 107-06-2 ]
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YieldReaction ConditionsOperation in experiment
49% at 120℃; for 24 h; According to method Bl, dichloroethane (1.36 ml_) was added to a schlenk flask charged with /V/A/'-dimesitylformamidiπe (0.5 g, 1.78 mmo.). The tube was evacuated until solvent began to bubble and then sealed and heated with stirring to 120 0C for 24 hours. The reaction mixture was then cooled, added to toluene (40 mL) and then brought to reflux. While still hot, the precipitate was collected by vacuum filtration, washed with toluene (5 mL) and dried in vacuo to afford 1,3-dimesitylimidazoliniurn chloride (0.3 g, 49percent) as a light peach powder.[0045J The filtrate was allowed to sit overnight to allow for precipitation of /V/W-dimesity (forma mid ine hydrochloride. The precipitate was collected by vacuum filtration, washed with hexanes (5 mL) and dried in vacuo to afford λ^/V'-dmesitylfoermamidine hydrochloride (0.27 g, 48percent) as colorless crystals; Method B2: Dichloroethane (7.6 mL, 100 mmol, 10 equiv) was added to a Schlenk flask charged with formamidine (10 mmol, 1 equiv). The tube was evacuated until the solvent began to bubble, then sealed under static vacuum and heated to 120 °C for 24-168 hours. The reaction mixture was then cooled to room temperature, and excess dichlorooethane was removed in vacuo. The residue was triturated with acetone or hot toluene, and the product was collected by vacuum filtration, washed with excess solvent and dried in vacuo, providing pure product as a colorless powder (85-95percent). Upon sitting overnight, the formamidine hydrochloride precipitated from the filtrate; Example 16: l,3-Bis(2,4,6-trimethylphenyl)-imidazoIin.um chloride (Ib) was prepared according to methods A2 (92percent), B2 (49percent), and C2 (45percent). in 24 hours. The product was collected as a white solid after trituration with boiling toluene. The NMR data are in accordance with those reported, (A. J. Arduengo III et al. Tetrahedron 1999, 55, 14523-14534.)
Reference: [1] Patent: WO2009/62171, 2009, A1, . Location in patent: Page/Page column 15; 19-20
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Reference: [1] Organic Letters, 2013, vol. 15, # 5, p. 996 - 999
  • 17
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Reference: [1] RSC Advances, 2014, vol. 4, # 73, p. 38869 - 38876
  • 18
  • [ 79354-30-6 ]
  • [ 173035-10-4 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 73, p. 38869 - 38876
  • 19
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  • [ 246047-72-3 ]
YieldReaction ConditionsOperation in experiment
75% With potassium <i>tert</i>-butylate In hexane at 60℃; for 24 h; Schlenk technique RuCl2(═CHPh)(PCy3)s (phenylmethylene-bis(tricyclohexylphosphine) ruthenium dichloride, “catalyst (I)”) (6.00 g, 7.29 mmol, 1.0 eq.), IMesH2.HCl salt prepared above (2 eq.), and potassium t-butoxide (2 eq.) were placed in a Schlenk flask. 60 mL of anhydrous degassed hexanes (Aldrich SureSeal bottle) were added. A vacuum was applied to further degas the reaction mixture, which was then heated to 60° C. for 24 hours. The suspension changed color from purple to orange-brown over the reaction time. After approximately 24 hr, the mixture was cooled to room temperature, and an excess of 1:1 isopropanol:water (180 mL) was added. The mixture was stirred rapidly in air for 30 min., then filtered using a medium porosity frit, and washed with isopropanol-water (3×100 mL) and hexanes (3×100 mL). The solids were dried in in vacuo, and the yield was approximately 75percent. 1H NMR (CD2Cl2, 400 MHz) δ 19.16 (s, 1H), 7.37-7.05 (m, 9H), 3.88 (s, 4H), 2.56-0.15 (m, 51H); 31P NMR (CD2Cl2, 161.9 MHz) δ 31.41; HRMS (FAB) C45H65Cl2N2PRu [M+] 848.3306, found 848.3286.
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558
[2] Patent: US9403854, 2016, B2, . Location in patent: Page/Page column 43
[3] Organometallics, 2010, vol. 29, # 19, p. 4339 - 4345
  • 20
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  • [ 246047-72-3 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 34, p. 4306 - 4309
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