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Chemistry
Organic Building Blocks
Aryls
3-(trifluoromethyl)aniline
2,4-Dichloro-3-(trifluoromethyl)aniline
Chemistry
Organic Building Blocks
Aryls
Amines Chlorides Fluorinated Building Blocks Trifluoromethyls Benzene Compounds
3-(trifluoromethyl)aniline
2-chloroaniline 2-chloro-3-(trifluoromethyl)aniline 1-chloro-2-(trifluoromethyl)benzene benzyl (trifluoromethyl)benzene Aniline

[ CAS No. 1804908-04-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1804908-04-0
Chemical Structure| 1804908-04-0
Chemical Structure| 1804908-04-0
Structure of 1804908-04-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1804908-04-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1804908-04-0 ]

SDS Specification
Alternatived Products of [ 1804908-04-0 ]

Product Details of [ 1804908-04-0 ]

CAS No. :1804908-04-0 MDL No. :MFCD28787614
Formula : C7H4Cl2F3N Boiling Point : -
Linear Structure Formula :- InChI Key :OCOFCJCIFXVDJI-UHFFFAOYSA-N
M.W : 230.02 Pubchem ID :119022089
Synonyms :

Calculated chemistry of [ 1804908-04-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.87
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 4.75
Log Po/w (MLOGP) : 3.71
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0491 mg/ml ; 0.000213 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0571 mg/ml ; 0.000248 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0158 mg/ml ; 0.0000685 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 1804908-04-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1804908-04-0 ]

* 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 [ 1804908-04-0 ]

[ 1804908-04-0 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 1804908-04-0 ]
  • [ 149-73-5 ]
  • [ 2411971-06-5 ]
YieldReaction ConditionsOperation in experiment
10% With Caswell No. 744A; glacial acetic acid at 100℃; for 1.5h; Inert atmosphere; Compound 298: 1-(2,4-dichloro-3-(trifluoromethyl)phenyl)-1H-tetrazole To a solution of 2,4-dichloro-3-(trifluoromethyl)aniline (0.26 ml_, 1.09 mmol) in acetic acid (2.5 ml_, 43.7 mmol) was added trimethyl orthoformate (0.39 ml_, 3.26 mmol) and sodium azide (219 mg, 3.37 mmol). The reaction mixture was heated to 100 °C under a nitrogen atmosphere for 90 minutes, behind a blast shield. The reaction mixture was concentrated under reduced pressure (ca. 1 ml. solvent remaining), water (30 ml.) was then added to the resultant residue and a white crystalline solid precipitated. The white solid was collected by filtration, washed with water (ca. 10 ml.) and dried in a vacuum oven overnight to give 1 -[2,4-dichloro-3-(trifluoromethyl)phenyl]tetrazole (31 mg, 0.1 1 mmol, 10% yield) as a white crystalline solid. LCMS: MS m/z 283.0 [M+H]+; 1H NMR (700 MHz, DMSO) d 9.90 (s, 1H), 8.15 (apparent dd, J = 8.7, 0.5 Hz, 1H), 8.06 (apparent dd, J = 8.7, 0.5 Hz, 1H).
10% With Caswell No. 744A; glacial acetic acid at 100℃; for 1.5h; Inert atmosphere;
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1 Location in patent: Page/Page column 154
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 2
  • [ 1804908-04-0 ]
  • [ 2411969-39-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 0.17 h / 20 °C 1.2: 1 h 1.3: 1 h / 0 °C 2.1: sodium ascorbate powder; potassium carbonate; Cupric sulfate / lithium hydroxide monohydrate; <i>tert</i>-butyl alcohol; methanol / 60 °C
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 20 °C 3.1: potassium carbonate; methanol / 24 h / 20 °C
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 3
  • [ 1804908-04-0 ]
  • [ 2411971-04-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 0.17 h / 20 °C 1.2: 1 h 1.3: 1 h / 0 °C 2.1: sodium ascorbate powder; Cupric sulfate / lithium hydroxide monohydrate; <i>tert</i>-butyl alcohol; methanol / 16 h / 50 °C
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 50 °C
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 4
  • [ 1804908-04-0 ]
  • [ 2411971-09-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 0.17 h / 20 °C 1.2: 1 h 1.3: 1 h / 0 °C 2.1: sodium ascorbate powder; Cupric sulfate / lithium hydroxide monohydrate; <i>tert</i>-butyl alcohol; methanol / 16 h / 50 °C 3.1: N,N,N-tributylbutan-1-aminium fluoride / lithium hydroxide monohydrate; tetrahydrofuran / 20 °C
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 50 °C 3.1: potassium carbonate; methanol / 16 h / Reflux 3.2: 16 h / 20 °C
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 5
  • [ 1804908-04-0 ]
  • [ 2411971-15-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 0.17 h / 20 °C 1.2: 1 h 1.3: 1 h / 0 °C 2.1: sodium ascorbate powder; Cupric sulfate / lithium hydroxide monohydrate; <i>tert</i>-butyl alcohol; dichloromethane / 16 h / 20 °C
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 20 °C
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 6
  • [ 1804908-04-0 ]
  • [ 2411969-36-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 0.17 h / 20 °C 1.2: 1 h 1.3: 1 h / 0 °C 2.1: sodium ascorbate powder; Cupric sulfate / lithium hydroxide monohydrate; <i>tert</i>-butyl alcohol; dichloromethane / 16 h / 20 °C 3.1: potassium carbonate; deuterated methanol / lithium hydroxide monohydrate / 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 20 °C 3.1: potassium carbonate; deuterated methanol / methanol / 72 h / 20 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 7
  • [ 1804908-04-0 ]
  • [ 2411969-63-4 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 2,4-dichloro-3-(trifluoromethyl)aniline With hydrogenchloride In lithium hydroxide monohydrate; acetonitrile at 20℃; for 0.166667h; Stage #2: With NaNO2 In lithium hydroxide monohydrate; acetonitrile for 1h; Stage #3: With Caswell No. 744A In lithium hydroxide monohydrate; acetonitrile at 0℃; for 1h; 1 2,4-dichloro-3-(trifluoromethyl)aniline (150 mg, 0.65 mmol) was dissolved in water (0.5 ml.) and acetonitrile (3 ml_). Aqueous hydrochloric acid (37%, 7.3 ml_, 32.6 mmol) was added and the solution stirred vigorously at room temperature for 10 minutes. Sodium nitrite (90 mg, 1.3 mmol) was added portion-wise and the solution stirred for 1 hour. The solution was cooled to 0 °C, sodium azide (85 mg, 1.3 mmol) was added. After 1 hour, the solution was diluted with water then extracted with diethyl ether. 2-Methyl-2-propanol (2 ml.) was added and the organic layer was concentrated under reduced pressure to around 2 ml. and the resulting solution of azide in was used without further purification.
Stage #1: 2,4-dichloro-3-(trifluoromethyl)aniline With hydrogenchloride In lithium hydroxide monohydrate; acetonitrile at 20℃; for 1h; Stage #2: With Caswell No. 744A In lithium hydroxide monohydrate; acetonitrile at 0℃; for 1h; Inert atmosphere;
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1 Location in patent: Page/Page column 47-48; 152-153; 156; 161
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 8
  • [ 1804908-04-0 ]
  • [ 2411969-64-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 0.17 h / 20 °C 1.2: 1 h 1.3: 1 h / 0 °C 2.1: sodium ascorbate powder; Cupric sulfate / methanol; lithium hydroxide monohydrate / 40 °C
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 9
  • [ 628-36-4 ]
  • [ 1804908-04-0 ]
  • [ 2411971-08-7 ]
YieldReaction ConditionsOperation in experiment
50% With pyridine; chloro-trimethyl-silane; triethylamine In lithium hydroxide monohydrate at 0 - 130℃; for 22.5h; Compound 300: 4-(2,4-dichloro-3-(trifluoromethyl)phenyl)-4H-1,2,4-triazole Chlorotrimethylsilane (1.9 mL, 15 mmol) was added dropwise to a solution of 2,4-dichloro-3- (trifluoromethyl)aniline (230 mg, 1 mmol), 1,2-diformylhydrazine (264 mg, 3 mmol) and triethylamine (1 mL, 7 mmol) in pyridine (9 mL, 1 11 mmol) at 0 °C. The reaction mixture was then heated to 115 °C for 2.5 hours, (thick white slurry started to stir and become less viscous and pink after - 1 h), then further heated to 130 °C for 20 hours. The reaction mixture was cooled to room temperature, water (2 ml.) was added then the mixture was concentrated under reduced pressure. The crude material was purified by reverse phase chromatography (0-100% acetonitrile in water, 0.1% ammonium hydroxide modifier) and the desired fractions were concentrated under reduced pressure to give 4-[2,4-dichloro-3- (trifluoromethyl)phenyl]-1,2,4-triazole (140 mg, 0.5 mmol, 50% yield) as a tan solid. LCMS: MS m/z 282.1 [M+H]+; 1H NMR (500 MHz, DMSO) d 8.86 (s, 2H), 8.00 (d, J = 8.7 Hz, 1H), 7.96 (d, J = 8.7 Hz, 1H).
50% With pyridine; chloro-trimethyl-silane; triethylamine at 115 - 130℃; for 22.5h;
Reference： [1]Current Patent Assignee: UNIVERSITY OF LONDON - WO2020/43866, 2020, A1 Location in patent: Page/Page column 155-156
[2]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 10
  • [ 1804908-04-0 ]
  • [ 2770304-87-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C 3.1: ammonia / methanol / 3 h / 70 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 11
  • [ 1804908-04-0 ]
  • [ 2770304-88-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C 3.1: methanol / 3 h / 70 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 12
  • [ 1804908-04-0 ]
  • [ 2770304-93-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 50 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 13
  • [ 1804908-04-0 ]
  • [ 2770304-91-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 14
  • [ 1804908-04-0 ]
  • [ 2411970-87-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 15
  • [ 1804908-04-0 ]
  • [ 2770304-84-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 50 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 16
  • [ 1804908-04-0 ]
  • [ 2770304-85-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 17
  • [ 1804908-04-0 ]
  • [ 2411971-11-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 50 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 18
  • [ 1804908-04-0 ]
  • [ 2770304-86-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 50 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 19
  • [ 1804908-04-0 ]
  • [ 2411971-10-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]
  • 20
  • [ 1804908-04-0 ]
  • [ 2415676-07-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogenchloride / lithium hydroxide monohydrate; acetonitrile / 1 h / 20 °C 1.2: 1 h / 0 °C / Inert atmosphere 2.1: Cupric sulfate; sodium ascorbate powder / methanol; <i>tert</i>-butyl alcohol; lithium hydroxide monohydrate / 16 h / 40 °C 3.1: lithium hydroxide monohydrate; sodium hydroxide / methanol / 1 h / 20 °C
Reference： [1]Atkinson, Benjamin N.; Bayle, Elliott D.; Benvegnù, Stefano; Bictash, Magda; Fish, Paul V.; Frew, Sarah; Howell, Steven; Jeganathan, Fiona; Jolly, Sarah; Jones, E. Yvonne; Kjær, Svend; Mahy, William; Monaghan, Amy; Ruza, Reinis R.; Salinas, Patricia C.; Sipthorp, James; Snijders, Ambrosius P.; Svensson, Fredrik; Vecchia, Luca; Vincent, Jean-Paul; Whiting, Paul; Willis, Nicky J.; Woodward, Hannah L.; Zhao, Yuguang [Journal of Medicinal Chemistry, 2022, vol. 65, # 10, p. 7212 - 7230]

Tags: 1804908-04-0 synthesis path| 1804908-04-0 SDS| 1804908-04-0 COA| 1804908-04-0 purity| 1804908-04-0 application| 1804908-04-0 NMR| 1804908-04-0 COA| 1804908-04-0 structure

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