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[ CAS No. 1251156-08-7 ] {[proInfo.proName]}

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Chemical Structure| 1251156-08-7
Chemical Structure| 1251156-08-7
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Product Details of [ 1251156-08-7 ]

CAS No. :1251156-08-7 MDL No. :MFCD24386875
Formula : C23H22FN3O4S Boiling Point : -
Linear Structure Formula :- InChI Key :LNFBAYSBVQBKFR-UHFFFAOYSA-N
M.W : 455.50 Pubchem ID :59604787
Synonyms :

Calculated chemistry of [ 1251156-08-7 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 122.77
TPSA : 110.97 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 4.19
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.0177 mg/ml ; 0.0000389 mol/l
Class : Moderately soluble
Log S (Ali) : -4.51
Solubility : 0.0142 mg/ml ; 0.0000311 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.4
Solubility : 0.000018 mg/ml ; 0.0000000394 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 1251156-08-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P304+P340+P312-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1251156-08-7 ]

* 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 [ 1251156-08-7 ]

[ 1251156-08-7 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 1251164-88-1 ]
  • [ 1251165-18-0 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
70% With triethylamine In dichloromethane at 0 - 20℃; for 3h; 2 [7-(6-Aminopyridin-3-yl)-2,3-dihydro-l,4-benzoxazepin-4(5H)-yl][3-fluoro-2- methyl-4-(methylsulfonyl)phenyl]methanone.; To a stirred suspension of 5-(2, 3,4,5- tetrahydrobenzo[/][l,4]oxazepin-7-yl)pyridine-2-amine (85 mg, 352 μmol) and triethylamine (54 μL, 387 μmol) in dichloromethane (10 mL) was added 3-fluoro-2-methyl-4- (methylsulfonyl)benzoyl chloride (91 mg, in 3 mL of dichloromethane), prepared as described in Reference Example 1, at 0 0C for 2 h. After stirring for an additional 1 h at rt, the reaction mixture was diluted with water (5 mL) and the separated aqueous layer was extracted with dichloromethane. The combined extracts were dried with sodium sulfate, filtered and concentrated under reduced pressure to give a light-yellow solid that was purified via silica gel chromatography to give the desired product (113 mg, 70%) as a white solid. 1H NMR (400 MHz, DMSO-d6): δ 8.24-8.03 (dd, IH), 7.79-7.71 (m, IH), 7.71-7.69 (dd, 0.5H), 7.57-7.57 (d, 0.5H), 7.44-7.40 (m, 1.5H), 7.29-7.19 (dd, IH), 7.05-7.01 (dd, IH), 6.64-6.63 (d, 0.5H), 6.54-6.45 (dd, IH), 6.06 (s, 2H), 4.93-4.31 (m, 2H), 4.31-3.54 (m, 4H), 3.37-3.36(d, 3H), 2.12-1.77 (d, 3H). MS (EI) C23H22FN3O4S: 456 (MH+).
  • 4
  • [ 740842-73-3 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: Triisopropyl borate; n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / water; 1,2-dimethoxyethane / 4 h / 90 °C 3: hydrogenchloride / 1,4-dioxane / 20 °C 4: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
Multi-step reaction with 6 steps 1: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 2: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 3: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 4: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 5: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 6: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 5
  • [ 1251164-95-0 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / water; 1,2-dimethoxyethane / 4 h / 90 °C 2: hydrogenchloride / 1,4-dioxane / 20 °C 3: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
Multi-step reaction with 3 steps 1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 2: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 3: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 6
  • [ 1761-61-1 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: methanol / 2 h / 20 °C 2: sodium tetrahydroborate / methanol / 0.5 h 3: sodium hydroxide / methanol / 1 h 4: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 - 20 °C 5: Triisopropyl borate; n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 6: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / water; 1,2-dimethoxyethane / 4 h / 90 °C 7: hydrogenchloride / 1,4-dioxane / 20 °C 8: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
Multi-step reaction with 8 steps 1: sodium tetrahydroborate / methanol 2: triphenylphosphine; diethylazodicarboxylate 3: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 4: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 5: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 6: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 7: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 8: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 7
  • [ 21974-51-6 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium tetrahydroborate / methanol / 0.5 h 2: sodium hydroxide / methanol / 1 h 3: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 - 20 °C 4: Triisopropyl borate; n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 5: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / water; 1,2-dimethoxyethane / 4 h / 90 °C 6: hydrogenchloride / 1,4-dioxane / 20 °C 7: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
  • 8
  • [ 1181407-01-1 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: sodium hydroxide / methanol / 1 h 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 - 20 °C 3: Triisopropyl borate; n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 4: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / water; 1,2-dimethoxyethane / 4 h / 90 °C 5: hydrogenchloride / 1,4-dioxane / 20 °C 6: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
  • 9
  • [ 1217862-54-8 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 0.5 h / 0 - 20 °C 2: Triisopropyl borate; n-butyllithium / tetrahydrofuran / 0.5 h / -78 °C 3: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine / water; 1,2-dimethoxyethane / 4 h / 90 °C 4: hydrogenchloride / 1,4-dioxane / 20 °C 5: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
Multi-step reaction with 7 steps 1: triphenylphosphine; diethylazodicarboxylate 2: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 3: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 4: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 5: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 6: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 7: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 10
  • [ 847502-81-2 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: isopropylmagnesium bromide / tetrahydrofuran / 24 h / 0 - 20 °C 1.2: 0.67 h / Cooling with ice 2.1: sodium hydroxide / dimethyl sulfoxide / 0.5 h / 20 °C 2.2: 4 h / 55 - 60 °C 3.1: sodium hydroxide; sodium hydrogencarbonate; Oxone / water; acetone / 0.17 h / 0 °C 4.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
Multi-step reaction with 5 steps 1.1: magnesium; iodine / 2-methyltetrahydrofuran / 3 h / 75 - 80 °C / Inert atmosphere; Large scale 1.2: 6 h / 8 - 20 °C / Inert atmosphere; Large scale 1.3: 8.5 h / 65 °C / Large scale 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; 1-methyl-pyrrolidin-2-one / 2 h / 90 - 100 °C / Inert atmosphere; Large scale 3.1: dihydrogen peroxide; acetic acid / water / 80 - 95 °C / Inert atmosphere; Large scale 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane; N,N-dimethyl-formamide / 1 h / 15 °C / Inert atmosphere; Large scale 5.1: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 13
  • [ 118287-06-2 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydroxide; sodium hydrogencarbonate; Oxone / water; acetone / 0.17 h / 0 °C 2: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.5 h / 20 °C
Multi-step reaction with 3 steps 1: dihydrogen peroxide; acetic acid / water / 80 - 95 °C / Inert atmosphere; Large scale 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane; N,N-dimethyl-formamide / 1 h / 15 °C / Inert atmosphere; Large scale 3: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 14
  • [ 703-51-5 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: aluminum (III) chloride; bromine / dichloromethane / 0 - 20 °C 2: butyl magnesium bromide; lithium aluminium tetrahydride; magnesium chloride / tetrahydrofuran 3: sodium hydroxide; di-<i>tert</i>-butyl dicarbonate / water 4: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 5: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 6: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 7: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 8: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 9: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 15
  • [ 5755-05-5 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: butyl magnesium bromide; lithium aluminium tetrahydride; magnesium chloride / tetrahydrofuran 2: sodium hydroxide; di-<i>tert</i>-butyl dicarbonate / water 3: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 4: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 5: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 6: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 7: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 8: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 16
  • [ 740842-71-1 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: sodium hydroxide; di-<i>tert</i>-butyl dicarbonate / water 2: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 3: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 4: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 5: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 6: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 7: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 17
  • [ 118939-18-7 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane; N,N-dimethyl-formamide / 1 h / 15 °C / Inert atmosphere; Large scale 2: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 18
  • [ 1251156-08-7 ]
  • [7-(6-aminopyridin-3-yl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl][3-fluoro-2-methyl-4-(methylsulfonyl)-phenyl]methanone hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With hydrogenchloride In water; acetone at 15 - 50℃; for 1.16667h; Inert atmosphere; Large scale;
  • 20
  • (4-bromo-2-carbamoylphenoxy)acetic acid ethyl ester [ No CAS ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 10 steps 1.1: sodium hydroxide / 2 h / 50 °C / Large scale 2.1: thionyl chloride / toluene / 4 h / 90 °C / Large scale 3.1: borane-THF; tetrahydrofuran / 125.5 h / 30 - 35 °C / Inert atmosphere; Large scale 3.2: 45 °C / Inert atmosphere; Large scale 3.3: 14 h / 20 - 50 °C / Inert atmosphere; Large scale 4.1: potassium carbonate / water; ethanol / 30 °C / Large scale 5.1: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 6.1: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 7.1: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 8.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 9.1: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 10.1: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
Multi-step reaction with 9 steps 1.1: sodium tert-pentoxide / tetrahydrofuran 2.1: borane-THF; tetrahydrofuran / 125.5 h / 30 - 35 °C / Inert atmosphere; Large scale 2.2: 45 °C / Inert atmosphere; Large scale 2.3: 14 h / 20 - 50 °C / Inert atmosphere; Large scale 3.1: potassium carbonate / water; ethanol / 30 °C / Large scale 4.1: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 5.1: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 6.1: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 7.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 8.1: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 9.1: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 21
  • 7-bromobenzo[f ][1,4]oxazepine-3,5(2H,4H)-dione [ No CAS ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: borane-THF; tetrahydrofuran / 125.5 h / 30 - 35 °C / Inert atmosphere; Large scale 1.2: 45 °C / Inert atmosphere; Large scale 1.3: 14 h / 20 - 50 °C / Inert atmosphere; Large scale 2.1: potassium carbonate / water; ethanol / 30 °C / Large scale 3.1: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 4.1: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 5.1: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 6.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 7.1: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 8.1: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 22
  • [ 740842-72-2 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: potassium carbonate / water; ethanol / 30 °C / Large scale 2: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 3: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 4: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 5: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 6: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 7: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 23
  • 2-(4-bromo-2-carbamoylphenoxy)acetic acid [ No CAS ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1.1: thionyl chloride / toluene / 4 h / 90 °C / Large scale 2.1: borane-THF; tetrahydrofuran / 125.5 h / 30 - 35 °C / Inert atmosphere; Large scale 2.2: 45 °C / Inert atmosphere; Large scale 2.3: 14 h / 20 - 50 °C / Inert atmosphere; Large scale 3.1: potassium carbonate / water; ethanol / 30 °C / Large scale 4.1: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 5.1: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 6.1: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 7.1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 8.1: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 9.1: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 24
  • C15H12FN3O4S [ No CAS ]
  • 5-(2,3,4,5-tetrahydrobenzo[f ][1,4]oxazepin-7-yl)pyridin-2-amine bis-(hydrochloride) [ No CAS ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
84% With potassium carbonate In dichloromethane; water; N,N-dimethyl-formamide at 15℃; for 18h; Inert atmosphere; Large scale;
  • 25
  • C14H19NO3 [ No CAS ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 2: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 3: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 4: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 5: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 26
  • C20H32BNO5 [ No CAS ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 2: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 3: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 4: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
  • 27
  • [ 491-37-2 ]
  • [ 1251156-08-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 10 steps 1: sodium azide; sulfuric acid / 10 °C 2: aluminum (III) chloride; bromine / dichloromethane / 0 - 20 °C 3: butyl magnesium bromide; lithium aluminium tetrahydride; magnesium chloride / tetrahydrofuran 4: sodium hydroxide; di-<i>tert</i>-butyl dicarbonate / water 5: n-butyllithium; butyl magnesium bromide / tetrahydrofuran; hexane / 1.25 h / 2 °C / Inert atmosphere; Large scale 6: tetrahydrofuran; hexane / -10 - -8 °C / Inert atmosphere; Large scale 7: hydrogenchloride / water; tetrahydrofuran; hexane / 20 °C / Inert atmosphere; Large scale 8: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride / water; tetrahydrofuran; hexane / 65 °C / Inert atmosphere; Large scale 9: hydrogenchloride / water; tetrahydrofuran / 34 - 36 °C / Large scale 10: potassium carbonate / water; dichloromethane; N,N-dimethyl-formamide / 18 h / 15 °C / Inert atmosphere; Large scale
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