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[ CAS No. 120570-05-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 120570-05-0
Chemical Structure| 120570-05-0
Chemical Structure| 120570-05-0
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Product Details of [ 120570-05-0 ]

CAS No. :120570-05-0 MDL No. :MFCD08669631
Formula : C7H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :REUAXQZIRFXQML-SSDOTTSWSA-N
M.W : 126.20 Pubchem ID :719216
Synonyms :

Calculated chemistry of [ 120570-05-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.05
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : -0.09
Log Po/w (WLOGP) : -0.34
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 34.3 mg/ml ; 0.272 mol/l
Class : Very soluble
Log S (Ali) : -0.07
Solubility : 107.0 mg/ml ; 0.847 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.29
Solubility : 64.1 mg/ml ; 0.508 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 120570-05-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 120570-05-0 ]

* 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 [ 120570-05-0 ]

[ 120570-05-0 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 35700-40-4 ]
  • [ 120570-05-0 ]
  • C16H20N2O2 [ No CAS ]
  • 2
  • [ 120570-05-0 ]
  • [ 123654-26-2 ]
  • ADR-932 [ No CAS ]
  • 3
  • [ 79-37-8 ]
  • [ 4242-18-6 ]
  • [ 120570-05-0 ]
  • [ 135729-78-1 ]
YieldReaction ConditionsOperation in experiment
In N-methyl-acetamide; dichloromethane; water; p and q are 0; and R3 is 1-azabicyclo[2.2.2]oct-3-yl. A solution of <strong>[4242-18-6]5,6,7,8-tetrahydro-1-naphthalenecarboxylic acid</strong> (Ofosu-Asante, K. and Stock, L. M., J. Org. Chem. 1986; 51: 5452) (2.06 g, 11.7 mmol), oxalyl chloride (1 mL, 11.7 mmol), and dimethylformamide (0.1 mL) in dichloromethane (20 mL) was stirred at room temperature for one hour. The mixture was then concentrated under reduced pressure, and the residue was dissolved in dichloromethane (20 mL). The resulting solution was added dropwise at 0° C. to a solution of (S)-3-amino-1-azabicyclo[2.2.2]octane (1.48 g, 11.7 mmol) in dichloromethane (20 mL). The solution was stirred at room temperature for 30 minutes, and the solvent was evaporated under vacuum. The residue was dissolved in water and washed with ethyl acetate. The aqueous layer was basified with NH4 OH and extracted with dichloromethane. The dichloromethane was dried with anhydrous potassium carbonate, filtered and then evaporated to afford 2.75 g of white crystals. A sample recrystallized from ethyl acetate/hexane gave (S)-N-(1-azabicyclo[2.2.2]oct-3 -yl)-5,6,7,8-tetrahydro-1-napthalenecarboxamide, m.p. 159°-160° C.; [alpha]D25 -42.1° (c=0.65, CHCl3).
  • 4
  • [ 16205-47-3 ]
  • [ 120570-05-0 ]
YieldReaction ConditionsOperation in experiment
In thionyl chloride; dichloromethane; EXAMPLE 10 Synthesis of (S)-(-)-N-(1-azabicyclo[2.2.2]oct-3-yl)-7-methylpyrazolo[1,5-a]pyridine-3-carboxamide A solution of 880 mg (5 mmol) of <strong>[16205-47-3]7-methyl-3-pyrazolo[1,5-a]pyridinecarboxylic acid</strong> in 10 ml of thionyl chloride was heated under reflux for 30 minutes. Thionyl chloride was distilled off under reduced pressure and the residue was dissolved in 30 ml of methylene chloride. The resultant solution was added dropwise under ice cooling to a solution of 644 mg (5.1 mmol) of (S)-(-)-1-azabicyclo[2.2.2]octan-3-amine, which had been prepared in accordance with the procedure disclosed in Japanese Patent Application Laid-Open No. 196583/1988, in 30 ml of methylene chloride.
  • 5
  • [ 42981-93-1 ]
  • [ 75-24-1 ]
  • [ 120570-05-0 ]
  • [ 149653-77-0 ]
YieldReaction ConditionsOperation in experiment
In toluene 1.B (S)-N-(1-azabicyclo[2.2.2]oct-3-yl)-3-methoxy-2-methylbenzamide Method B (S)-N-(1-azabicyclo[2.2.2]oct-3-yl)-3-methoxy-2-methylbenzamide The following is the preparation of a compound of Formula II via Scheme I, Step 1 in which the optional bond is present; X is methoxy in the 3-position; Y is hydrogen; R1 is hydrogen; and R2 is (S)-1-azabicyclo[2.2.2]oct-3-yl. A solution of trimethylaluminum (0.8 mmol) in toluene was slowly added to asolution of (S)-3-amino-1-azabicyclo[2.2.2]octane (0.1 g; 0.8 mmol) in toluene (5.0 mL) and the mixture stirred for 15 minutes. A solution of methyl 3-methoxy-2-methylbenzoate (0.1 g; 0.55 mmol) in toluene (2 mL) wasadded and the reaction mixture heated to reflux until, as indicated by thin-layer chromatography, the reaction had finished. The mixture was cooled to 0° C. and then carefully quenched with water (0.4 mL). The reaction mixture was stirred for an additional 30 minutes and then filtered washing with ethyl acetate (2*20 mL). Removal of the solvent from the combined filtrate gave (S)-N-(1-azabicyclo[2.2.2]oct-3-yl)-3-methoxy-2-methylbenzamide as a whitesolid (0.19 g, 0.686 mmol).
  • 6
  • [ 1914-65-4 ]
  • [ 120570-05-0 ]
  • N-(1-azabicyclo[2.2.2]oct-3-yl)-1,2,3,4-tetrahydronaphthalen-1-ylcarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In water; ethyl acetate; N,N-dimethyl-formamide; toluene; EXAMPLE 3 N-(1- Azabicyclo[2.2.2]oct-3S-yl)-1,2,3,4 -tetrahydronaphthalen-1-ylcarboxamide A mixture of 1,2,3,4-tetrahydro-1-naphthoic acid (207.75 g, 1.18 mol), prepared as in Example 1, and thionyl chloride (13.7M, 92.89 mL, 1.27 mol) in 20 drops of N,N-dimethylformamide and 795 mL of toluene was stirred for 1 hour at 25 C. and for 1 hour at 50 C. The mixture was distilled to a volume of approximately 500 mL and then diluted with 300 mL of toluene. (S)-1-Azabicyclo[2.2.2]oct-3-ylamine (148.83 g, 1.16 mol) in 2.895 L of ethyl acetate was added and the mixture was stirred for 1 hour at 50 C. The mixture was allowed to cool to room temperature and 2 L of water and 93.4 mL of 50% sodium hydroxide were added. The aqueous layer was separated and extracted with ethyl acetate (2*1.5 L). The combined ethyl acetate layers were dried (NaSO4), filtered and concentrated to give N-(1-azabicyclo[2.2.2]oct-3S-yl)-1,2,3,4-tetrahydronaphthalen-1-ylcarboxamide (350.3 g, 1.23 mol), m.p. 190.1-191.2 C.
  • 7
  • [ 1207878-52-1 ]
  • [ 120570-05-0 ]
  • [ 177793-79-2 ]
YieldReaction ConditionsOperation in experiment
90% In toluene at 70℃; for 1.5h; Industrial scale; 2.2 To a 50 L glass kettle, 1.6 kg (9 mol) of the starting material 2 of (S) - (-) - 1,2,3,4-tetrahydro-1-naphthoic acid was successively added,16L toluene and 1.3 kg (10.8 mol) of SOCl2 were stirred at 35 ° C for 1 h.After stirring, the temperature was raised to 70 ° C and stirred for 1.5 h.And then rose to 110 ° C reflux at atmospheric pressure about 3L, steaming the solvent after the ice bath cooled to about 0 ,The toluene solution of compound 4 obtained in step 1) was slowly added dropwise over 30 min, and the temperature was raised to 70 ° C for 1 h.After the reaction to room temperature, adding 12L water, temperature control 40 ,And 50 kg of sodium hydroxide 0.9 kg (10.8 mol) was added under ice bath.Precipitation of a large number of solid, stirring at room temperature 20min, filter, filter cake washed by 3L water 2 times,Placed in a blast oven for 5h (70 ) to get 2.1kg white powder solid A; the filtrate was left to separate the organic layer,The aqueous layer was extracted with methylene chloride (5 L * 2), the organic layers were combined,The organic layer was washed with 3 L of saturated brine, washed with anhydrous sodium sulfate,The solution B was clarified by filtration. The dried solid A was added to solution B,Heated to 80 reflux 1h, down to the ice bath stirring crystallization 1h, filter, filter cake washed 2L toluene 2 times,Placed in a blast oven 70 dry to constant weight, get 2.3kg white powder as a solid 5, the yield: 90%.
  • 8
  • [ 4242-18-6 ]
  • [ 120570-05-0 ]
  • [ 135729-56-5 ]
  • 9
  • [ 1914-65-4 ]
  • [ 120570-05-0 ]
  • [ 177793-79-2 ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: tetralin-1-carboxylic acid With thionyl chloride; N,N-dimethyl-formamide In toluene at 20 - 50℃; for 2h; Stage #2: (S)-3-aminoquinuclidine In ethyl acetate; toluene at 50℃; for 1h; 1-14 Comparative Example1. Synthesis of N-(1-azabicyclo[2.2.2]oct-3S-yl)-1,2,3,4-tetrahydronaphthalene-1-ylcarboxamide(Formula 2) 207.75 g (1.18 mol) of 1,2,3,4-tetrahydronaphthalene-1-carboxylic acid was added to 795 mL of toluene, 92.89 mL (1.27 mol) of thionyl chloride was added to the reaction part, and dimethylformamide was injected at room temperature. Stir for 1 hour.The temperature was raised to 50° C., stirred for 1 hour, and when the reaction was completed, the reaction solution was concentrated under reduced pressure.When concentration is complete, add 300 mL of Toluene and dissolve.(S)-(-)-3-aminoquinuclidine 148.83 g (1.16 mol) was dissolved in 2,895 mL of ethyl acetate and then injected into the main reaction part. The temperature was raised to 50° C. and stirred for 1 hour.When the reaction is complete, the mixture is cooled to 20~25°C, and then 2,000 mL of purified water and 50% aqueous potassium hydroxide solution are injected, and the organic layer is separated.The separated aqueous layer was extracted twice with EA, dried and concentrated to obtain the formula (2). Comparative Example2. N- (1-azabicyclo [2.2.2] oct--3S- yl) -1,2,3,4-tetrahydronaphthalene--1S-one carboxamidesynthesis of (I)After adding 350 g (1.23 mol) of N-(1-azabicyclo[2.2.2]oct-3S-yl)-1,2,3,4-tetrahydronaphthalen-1-ylcarboxamide to the reaction part, Inject 1,400 mL of toluene and dissolve by refluxing.After cooling the solution, it was filtered to produce 82% chiral purity N-(1-azabicyclo[2.2.2]oct-3S-yl)-1,2,3,4-tetrahydronaphthalene-1S-ylcarboxa. 128.63 g (0.45 mol) of mid (formula 1) is obtained.82% of the thus obtained N-(1-azabicyclo[2.2.2]oct-3S-yl)-1,2,3,4-tetrahydronaphthalene-1S-ylcarboxamide (Chemical Formula 1) was added to Toluene 514 Into mL, reflux to dissolve.The solution was cooled and filtered to produce 110.17 g (0.39 mol), chiral purity of 92.5%, and yield of 34%. N-(1-azabicyclo[2.2.2]oct-3S-yl)-1,2,3, 4-tetrahydronaphthalene-1S-carboxamide (Chemical Formula 1) is obtained.
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