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Product Details of [ 1620097-06-4 ]

CAS No. :1620097-06-4 MDL No. :MFCD29075976
Formula : C13H20N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PQJUKENLCKCHQX-GFCCVEGCSA-N
M.W : 204.31 Pubchem ID :51624615
Synonyms :

Calculated chemistry of [ 1620097-06-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 71.66
TPSA : 15.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.706 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.0 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0372 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1620097-06-4 ]

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

Application In Synthesis of [ 1620097-06-4 ]

* 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.

  • Downstream synthetic route of [ 1620097-06-4 ]

[ 1620097-06-4 ] Synthesis Path-Downstream   1~50

  • 1
  • [ 53386-64-4 ]
  • (R)-1-benzyl-5-methyl-1,4-diazepane [ No CAS ]
  • 2
  • [ 1620097-04-2 ]
  • [ 1620097-06-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrogenchloride / ethyl acetate / 4 h 2: sodium methylate / methanol / 20 °C / Inert atmosphere 3: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C
Multi-step reaction with 2 steps 1: hydrogenchloride / ethyl acetate / 4 h / 25 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 4 h / 25 °C / Cooling with ice
Multi-step reaction with 3 steps 1: hydrogenchloride / ethyl acetate; methanol / 3 h / 20 °C 2: sodium methylate / methanol / 0.5 h / 20 °C 3: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C
  • 3
  • [ CAS Unavailable ]
  • [ 1620097-06-4 ]
YieldReaction ConditionsOperation in experiment
97.56% With lithium aluminium tetrahydride In tetrahydrofuran at 25℃; for 4h; Cooling with ice; 10 (R)-1-benzyl-5-methyl-1,4-diazepane synthesis (R)-4-benzyl-7-methyl-1,4-diazepan-2,5-dione(6 mmol)Was dissolved in 60 ml of dry THF, and 1.35 g of LiAlH4 (36 mmol) was added portionwise under ice-cooling, and stirred at 25 ° C for 4 h.After cooling to -10 ° C, 1.5 ml of H20 was added and 1.5 ml of 15% NaOH, 4.5 ml of H20 and a portion of MgS04 were added, stirred for 1 h, suction filtered and dried to afford 1.2 g of an oil yield 97.56%
88% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; 3 2.3 Synthesis of (R)-1-benzyl-5-methyl-1,4-diazepane (6) A solution of compound 4 (1.40 g, 6.0 mmol) in 60 mL THF at 0 °C was treated with LiAlH4 (1.36 g, 36.0 mmol) in batches. The reaction was slowly warmed to room temperature and stirred for another 4 h. The reaction was then cooled to -10 °C and was carefully quenched with 1.5 mL water, then NaOH (1.5 mL, 15%) followed by an additional 4.5 mL of water. A portion of MgSO4 was added and the mixture was stirred for 1 h before filtered. The filtrate was concentrated to provide light yellow oil 1.10 g in 88% yield. [α]D25 -5.9 (c 1.00, CHCl3), ee >99%, Analytical analysis was performed on Chrom Tech chiral-AGP column (150 mm × 4 mm) with 99% 1 mol/L ammonium dihydrogen phosphate and 1% acetonitrile, at flow rate of 0.5 mL/min with column temperature of 40 °C. 1H NMR (600 MHz, DMSO-d6): δ 7.32-7.20 (m, 5H), 3.57 (s, 2H), 3.48 (bs, 1H), 2.99-2.95 (m, 1H), 2.86-2.82 (m, 1H), 2.72-2.68 (m, 1H), 2.65-2.61 (m, 1H), 2.58-2.49 (m, 3H), 1.75-1.70 (m, 1H), 1.46-1.41 (m, 1H), 1.01-1.00 (d, 3H, J = 6 Hz); 13C NMR (150 MHz, DMSO-d6): δ 140.1, 128.9, 128.5, 127.1, 62.5, 58.8, 52.7, 52.6, 47.0, 37.5, 23.9. MS (ESI) m/z: 205.10 [M+H]+. HR-MS(ESI): m/z [M+H] calcd. for C13H20N2: 205.1699; found: 205.1692.
83.9% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃;
  • 4
  • [ 1620097-06-4 ]
  • [ 1030377-32-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: benzotriazol-1-ol; triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 2 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 4 h / 20 °C
Multi-step reaction with 2 steps 1: benzotriazol-1-ol; triethylamine / N,N-dimethyl-formamide; 1,2-dichloro-ethane / 2 h / 50 °C 2: 10% palladium hydroxide on charcoal; hydrogen / methanol / 4 h / 25 °C
Multi-step reaction with 2 steps 1: / dichloromethane / 18 - 25 °C / Large scale 2: LACTIC ACID / methanol / 30 - 35 °C / Inert atmosphere; Large scale
  • 5
  • [ 1620097-06-4 ]
  • [ 1030377-33-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: benzotriazol-1-ol; triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 2 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 4 h / 20 °C 3: triethylamine / N,N-dimethyl-formamide / 2 h / 75 °C
Multi-step reaction with 3 steps 1: benzotriazol-1-ol; triethylamine / N,N-dimethyl-formamide; 1,2-dichloro-ethane / 2 h / 50 °C 2: 10% palladium hydroxide on charcoal; hydrogen / methanol / 4 h / 25 °C 3: triethylamine / N,N-dimethyl-formamide / 2 h / 75 °C
Multi-step reaction with 3 steps 1: / dichloromethane / 18 - 25 °C / Large scale 2: LACTIC ACID / methanol / 30 - 35 °C / Inert atmosphere; Large scale 3: triethylamine / N,N-dimethyl-formamide / 0.5 h / 20 °C / Autoclave; Large scale
  • 6
  • [ 956317-36-5 ]
  • (R)-1-benzyl-5-methyl-1,4-diazepane [ No CAS ]
  • (R)-(4-benzyl-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
98.36% With benzotriazol-1-ol; triethylamine; In 1,2-dichloro-ethane; N,N-dimethyl-formamide; at 50℃; for 2h; (R)-1-benzyl-5-methyl-1,4-diazepane (14.7 mmol)3.66 g of 5-methyl-2-(2 H-1,2,3-triazol-2-yl)benzoic acid18.03 mg)was dissolved in DMF and 2.43 g H0Bt (18.55 mmol), 6 mL TEA (42.75 mmol), 3.45 g EDC (17.99 mmo1) C, reaction 2h.A saturated solution of NaHCO3 and EA were added and the aqueous layer was washed three times with EA and the organic layers were combined.The organic layer was washed with citric acid solution, and the product was fully salified into aqueous phase. The aqueous phase was washed with EA after adding sodium carbonate to adjust pH> 9 and EA was washed three times. The combined organic layer was washed with saturated brine, dried with MgSO4, And EA (4: 1) (yield: 98.36%
96% In dichloromethane; at 18 - 25℃;Large scale; Add intermediate I48kg (235mol) in the reaction vessel, add dichloromethane 300ml, start stirring, add Intermediate II48kg (235mol); add alkali stirring and mixing, add condensing agent EDC.HCL45kg, when added, control the temperature at 25 The following, the reaction was incubated at 24 ~ 27 , TLC monitoring, TLC showed the reaction was completed, the intermediate was obtained after 87kg (223mol), the yield 94.9%.The difference between Example 3 and Example 1 is that a combination of a condensing agent and a condensing agent such as 1-ethyl- (3-dimethylaminopropyl) carbodiimide hydrochloride and tris (2 , 6-dimethoxyphenyl) bismuth, the weight percentage of tris (2,6-dimethoxyphenyl) bismuth in the condensing agent is 25%Insulation 18 ~ 22 reaction, TLC monitoring, post-processing intermediate 88kg (225.6mol),Yield 96%.
93% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 2h; To a solution of compound 6 (2.40 g, 11.76 mmol), compound 5 (2.86 g, 14.11 mmol), 1-hydroxy-1H-benzotriazole (1.90 g, 14.11 mmol), and dry triethylamine (3.56 g, 35.28 mmol) in 18 mL of dry DMF was added EDC hydrochloride (2.70 g, 14.11 mmol), and the reaction was stirred 2 h at room temperature. The reaction was partitioned between EtOAc and saturated aqueous NaHCO3, the layers were separated and the organic was added to aqueous citric acid stirring for 1 h. Water was added and the mixture was partitioned. Combined the water layers and added saturated aqueous Na2CO3 to regulate pH > 9, then extracted with three portions of EtOAc. The organic layers were combined, dried over MgSO4 and concentrated by rotary evaporation to provide compound 7 as a white power 4.30 g in 93% yield. Mp: 108-109 C, [alpha]D25 -58.4 (c 1.01, MeOH). 1H NMR (600 MHz, DMSO-d6): delta 8.00-7.76 (m, 3H), 7.37-7.17 (m, 7H), 4.40-4.09 (m, 1H), 3.63-3.48 (m, 2H), 3.44-3.02 (m, 3H), 2.82-2.75 (m, 1H), 2.63-2.47 (m, 1H), 2.63-2.14 (m, 5H), 2.02- 1.63 (m, 2H), 1.17-0.99 (m, 3H); MS (ESI) m/z: 390.30 [M+H]+. HR-MS(ESI): m/z [M+H] calcd. for C23H27N5O: 390.2288; found: 390.2281.
  • 7
  • [ 2271858-09-2 ]
  • [ 1620097-06-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium methylate / methanol / 20 °C / Inert atmosphere 2: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C
Multi-step reaction with 2 steps 1: sodium methylate / methanol / 0.5 h / 20 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C
  • 8
  • [ 1104546-96-4 ]
  • [ 1620097-06-4 ]
  • [ 1620097-07-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane; N,N-dimethyl-formamide at 0 - 5℃; 7 Preparation of (R)-(4-benzyl-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone (Formula IX) 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid (11.94 gm, 0.058 moles) and DCM (15 ml) were charged in round bottom flask at room temperature. The reaction mixture was cooled to 0-5° C. and oxalyl chloride (5.07 mL, 0.058 moles) was added under inert atmosphere followed by the addition of DMF (1.18 mL, 0.0152 moles). The temperature of reaction mixture was raised to RT and stirred for 2 h. (R)-1-benzyl-5-methyl-1,4-diazepane (12 g, 0.058 moles, formula VII. DBT salt was neutralized with NaOH to obtain free base), triethyl amine (16.57 mL, 0.1176 moles) and DCM (500 mL) were taken in another RBF at 0-5° C. and stirred at room temperature for 2 h. The resulting mixture was slowly added to mixture containing triazole at 0-5° C. and stirred. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was diluted with water and extracted with DCM (2*7.5 mL). The combined organic layer was dried over Na2SO4 and concentrated under reduced pressure to give crude material. The obtained crude material was purified by column chromatography using silica gel (60-120 mesh), 2% MeOH-DCM as an eluent to give (R)-(4-benzyl-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone (Formula IX, 18 g) as a brown color liquid. The obtained crude compound was used for the next step without any further purification.
  • 9
  • [ 1620097-06-4 ]
  • [ 1638743-92-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / methanol / 2 h / 20 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / methanol / 16 h / 20 °C / 3620.13 Torr
  • 10
  • [ 24424-99-5 ]
  • [ 1620097-06-4 ]
  • [ 1644457-26-0 ]
YieldReaction ConditionsOperation in experiment
78.5% With triethylamine In methanol at 20℃; for 2h; Inert atmosphere; 10 Preparation of tert-butyl(R)-4-benzyl-7-methyl-1,4-diazepane-1-carboxylate (Formula XXII) In a 100 mL single neck RBF charged (R)-1-benzyl-4,5-dimethyl-1,4-diazepane (Formula VII, 1 g, 0.004 moles), Boc2O (1.3 mL, 0.005 moles), TEA (1.3 mL, 0.009 moles), and methanol were charged in round bottom flask at room temperature under inert atmosphere and stirred for 2 h. After completion of the reaction, reaction mixture was concentrated under reduced pressure and diluted with water (50 ml). The aqueous layer was extracted with DCM (2*10 ml). The organic layer was washed with 5% Citric acid solution (50 ml), dried over sodium sulphate, filtered and concentrated under reduced pressure. The obtained crude material was purified by column chromatography using silica gel (60-120 mesh) and 2% MeOH-DCM as eluent to give tert-butyl(R)-4-benzyl-7-methyl-1,4-diazepane-1-carboxylate (Formula XXII, 1.1 g, 78.5%) as yellow syrup.
  • 11
  • [ 17136-36-6 ]
  • [ 1620097-06-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: thionyl chloride / 72 h / 20 °C 2: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / N,N-dimethyl-formamide / 0 - 5 °C 3: hydrogenchloride / ethyl acetate; methanol / 3 h / 20 °C 4: sodium methylate / methanol / 0.5 h / 20 °C 5: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C
  • 12
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 13
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 14
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 15
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 16
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 17
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 18
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 19
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C
  • 20
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 21
  • [ 1620097-06-4 ]
  • [ 2571565-49-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 22
  • [ 1620097-06-4 ]
  • [ 2571565-50-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 23
  • [ 1620097-06-4 ]
  • [ 2571565-51-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 24
  • [ 1620097-06-4 ]
  • [ 2571565-52-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 25
  • [ 1620097-06-4 ]
  • [ 2571565-53-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 26
  • [ 1620097-06-4 ]
  • [ 2571565-54-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 27
  • [ 1620097-06-4 ]
  • [ 2571565-55-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 28
  • [ 1620097-06-4 ]
  • [ 2571565-56-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 29
  • [ 1620097-06-4 ]
  • [ 2571565-57-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 30
  • [ 1620097-06-4 ]
  • [ 2571565-58-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 31
  • [ 1620097-06-4 ]
  • [ 2571565-59-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 32
  • [ 1620097-06-4 ]
  • [ 2571565-60-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 33
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 34
  • [ 1620097-06-4 ]
  • [ 2571565-62-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 35
  • [ 1620097-06-4 ]
  • [ 2571565-63-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 36
  • [ 1620097-06-4 ]
  • [ 2571565-64-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 37
  • [ 1620097-06-4 ]
  • [ 2571565-65-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 38
  • [ 1620097-06-4 ]
  • [ 2571565-66-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 39
  • [ 1620097-06-4 ]
  • [ 2571565-67-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 40
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / dichloromethane / 1 h / 20 °C 2: palladium 10% on activated carbon; hydrogen / methanol / 24 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 3 h / 60 °C
  • 41
  • [ 701-27-9 ]
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 42
  • [ 1620097-06-4 ]
  • [ 98-68-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 43
  • [ 1620097-06-4 ]
  • [ 98-09-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 44
  • [ 15084-51-2 ]
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 45
  • [ 63758-12-3 ]
  • (R)-1-benzyl-5-methyl-1,4-diazepane [ No CAS ]
  • C21H26N2O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 46
  • [ 349-88-2 ]
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 47
  • [ 2905-21-7 ]
  • [ 1620097-06-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 48
  • [ 1620097-06-4 ]
  • [ 98-59-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 49
  • [ 1620097-06-4 ]
  • [ 121-60-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 20℃; for 1h;
  • 50
  • [ 1644457-20-4 ]
  • [ 1620097-06-4 ]
YieldReaction ConditionsOperation in experiment
76% With D-Glucose; glutamate dehydrogenase; NAD; Leishmania major (R)-selective imine reductase Y194F/D232H mutant In aq. phosphate buffer at 30℃; for 10h; Enzymatic reaction; enantioselective reaction;
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 1620097-06-4 ]

Suvorexant Intermediates

Chemical Structure| 52548-14-8

[ 52548-14-8 ]

2-Iodo-5-methylbenzoic acid

Chemical Structure| 22876-19-3

[ 22876-19-3 ]

5-Chlorobenzo[d]oxazole-2(3H)-thione

Chemical Structure| 38235-77-7

[ 38235-77-7 ]

(R)-N-Benzyl-1-phenylethanamine

Chemical Structure| 174799-52-1

[ 174799-52-1 ]

tert-Butyl (2-(benzylamino)ethyl)carbamate

Chemical Structure| 57260-73-8

[ 57260-73-8 ]

tert-Butyl (2-aminoethyl)carbamate

Suvorexant Intermediates

Chemical Structure| 52548-14-8

[ 52548-14-8 ]

2-Iodo-5-methylbenzoic acid

Chemical Structure| 22876-19-3

[ 22876-19-3 ]

5-Chlorobenzo[d]oxazole-2(3H)-thione

Chemical Structure| 38235-77-7

[ 38235-77-7 ]

(R)-N-Benzyl-1-phenylethanamine

Chemical Structure| 174799-52-1

[ 174799-52-1 ]

tert-Butyl (2-(benzylamino)ethyl)carbamate

Chemical Structure| 57260-73-8

[ 57260-73-8 ]

tert-Butyl (2-aminoethyl)carbamate

Similar Product of
[ 1620097-06-4 ]

Chemical Structure| N/A

A496582[ N/A ]

(R)-1-Benzyl-5-methyl-1,4-diazepane hemi((2S,3S)-2,3-bis(benzoyloxy)succinate)

Reason: Free-salt

Chemical Structure| 1644457-23-7

A117730[ 1644457-23-7 ]

(R)-1-Benzyl-5-methyl-1,4-diazepane x((2S,3S)-2,3-bis(benzoyloxy)succinate)

Reason: Free-salt

Chemical Structure| 1620097-06-4

A334402[ 1620097-06-4 ]

(R)-1-Benzyl-5-methyl-1,4-diazepane

Reason: Free-salt

Related Functional Groups of
[ 1620097-06-4 ]

Aryls

Chemical Structure| 1235437-44-1

[ 1235437-44-1 ]

(R)-1-Benzyl-N,N-dimethylpyrrolidin-3-amine

Similarity: 0.95

Chemical Structure| 114715-38-7

[ 114715-38-7 ]

(S)-1-Benzyl-3-aminopyrrolidine

Similarity: 0.92

Chemical Structure| 18471-40-4

[ 18471-40-4 ]

1-Benzylpyrrolidin-3-amine

Similarity: 0.92

Chemical Structure| 131852-54-5

[ 131852-54-5 ]

(S)-1-Benzylpyrrolidin-3-amine dihydrochloride

Similarity: 0.89

Chemical Structure| 116258-17-4

[ 116258-17-4 ]

(1S,4S)-2-Benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide

Similarity: 0.88