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[ CAS No. 17768-41-1 ] {[proInfo.proName]}

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Chemical Structure| 17768-41-1
Chemical Structure| 17768-41-1
Structure of 17768-41-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17768-41-1 ]

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Product Details of [ 17768-41-1 ]

CAS No. :17768-41-1 MDL No. :MFCD00074750
Formula : C11H19N Boiling Point : No data available
Linear Structure Formula :C10H15CH2NH2 InChI Key :XSOHXMFFSKTSIT-UHFFFAOYSA-N
M.W : 165.28 Pubchem ID :86625
Synonyms :

Calculated chemistry of [ 17768-41-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.1
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.1 mg/ml ; 0.00663 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.705 mg/ml ; 0.00426 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.72 mg/ml ; 0.0104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.59

Safety of [ 17768-41-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 17768-41-1 ]

* 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 [ 17768-41-1 ]

[ 17768-41-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 17768-41-1 ]
  • [ 10165-86-3 ]
  • methyl 6-((((adamantan-1-yl)methyl)amino)methyl)nicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; for 3h; A mixture of methyl 6-formylnicotinate (0.320 g, 1.938 mmol) and (adamantan-1-yl)methanamine (0.416 mL, 2.5 19 mmol) in dichloromethane (20 mL) was treated at the room temperature with sodium triacetoxyborohydride (0.821 g, 3.875 mmol), and stirred at the same temperature for 3 hr. Then, saturated aqueous sodium bicarbonate solution was added to the reaction mixture, followed by extraction with dichloromethane. The organic layer was washed with aqueous saturated sodium chloride solution, dried with anhydrous Mg504, filtered, and concentrated in vacuo. The residue was chromatographed (5i02, 12 g cartridge; ethyl acetate / hexane = 30 percent to 70 percent) to give methyl 6-((((adamantan-1-yl)methyl)amino)methyl)nicotinate as yellow oil (0.530 g, 87.0 percent).
39% A solution of methyl 4-formylnicotinic acid (100 mg, 0.606 mol 1.0 eq.) and 1- adamantanemethylamine (100 mg, 0.606 mol, 1.0 eq.) in 2 mL methanol was stirred for 2 h at room temperature. Next, 150 mg sodium triacetoxyborohydride was added and the reaction mixture was stirred until no starting material remained. The mixture was concentrated in vacuo, partitioned between ethyl acetate and water, the aqueous layer extracted two more times with ethyl acetate and the combined organic phases were dried over sodium sulfate. The solvent was removed under reduced pressure and the product was purified by column chromatography. The title product (75 mg, 0.239 mmol, 39percent) was obtained as a clear oil. 1H NMR (500 MHz, Chloroform-d) delta 9.15 (d, J = 2.2 Hz, 1H), 8.26 (dd, J = 8.2, 2.1 Hz, 1H), 7.47 (d, J = 8.2 Hz, 1H), 3.97 (s, 2H), 3.96 (d, j = 1.6 Hz, 3H), 2.27 (s, 2H), 1.98 (s, 3H), 1.80 - 1.61 (m, 6H), 1.55 (d, j = 2.8 Hz, 6H).
  • 2
  • [ 17768-41-1 ]
  • [ 3356-89-6 ]
  • N-(1-adamantylmethyl)-3-phenylisoxazol-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With potassium carbonate; In N,N-dimethyl-formamide; for 1.5h;Reflux; General procedure: A mixture of <strong>[3356-89-6]5-chloro-3-phenylisoxazole</strong> (2) (5 mmol), amine (10 mmol) and K2CO3 (15 mmol) in DMF (25 mL) was refluxed under stirring for 1.5 h. The reaction mixture was cooled and diluted with cold H2O (40 mL). For 5a and 5b, the resulting precipitate was collected, washed with H2O and recrystallized from hexane-Et2O. For 5c-e, the reaction mixture was extracted with CH2Cl2 (3 × 20 mL). The combined organic layers were dried (Na2SO4) and concentrated in vacuo. The residue was purified by column chromatography on silica gel (hexane-EtOAc, 5:1). 5-Aminoisoxazoles 5a and 5b are known compounds and have full characterization data.
  • 3
  • [ 17768-41-1 ]
  • [ 10165-86-3 ]
  • 6-((((adamantan-1-yl)methyl)amino)methyl)-N-hydroxynicotinamide [ No CAS ]
  • 4
  • [ 17768-41-1 ]
  • [ 175205-81-9 ]
  • N-(adamantan-1-ylmethyl)-4-(trifluoromethyl)-pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
46% With copper(l) iodide; 2-(2-methyl-1-oxopropyl)cyclohexanone; caesium carbonate; In N,N-dimethyl-formamide; at 140℃; for 24h;Schlenk technique; General procedure: a. Palladium(0)-catalyzed reactions. A Schlenk flask was charged with Pd(dba)2 (1-8 mol %, 2.9-23 mg), phosphine ligand (1.25-9 mol %), and bromopyridine2-8 (0.5 mmol), and 5 mL of dioxane, amine 1 or 21 (0.625 mmol), and sodium tert-butoxide(0.75 mmol, 72 mg) were added. The mixture was refluxed for 12 h with stirring and cooled to room temperature, the organic phase was separated, the precipitate was washed with methylene chloride (5 mL),and the organic phase was combined with the washings and evaporated under reduced pressure. The residue was dissolved in methylene chloride (5 mL), and the solution was washed with water (3 × 5 mL), dried over 4A molecular sieves, and thoroughly evaporated under reduced pressure (1 mm). b. A Schlenk flask was charged with copper(I)iodide (10 or 20 mol %, 9.5 or 19 mg), 2-isobutyrylcyclohexanone(20 or 40 mol %, 17 or 34 mg), and bromopyridine 2-8 (0.5 mmol), and 1 mL of DMF,amine 1 or 21 (0.5 mmol), and cesium carbonate(0.75 mmol, 250 mg) were added. The mixture was heated for 24 h at 140C with stirring and cooled to room temperature, the organic phase was separated,and the residue was washed with methylene chloride(5 mL). The organic phase was combined with the washings and evaporated under reduced pressure, the residue was dissolved in methylene chloride (5 mL),and the solution was washed with water (3 × 5 mL),dried over 4A molecular sieves, and thoroughly evaporated under reduced pressure (1 mm). The spectral parameters of compounds 9, 16 [21], 22, and 29 [26]were consistent with published data
  • 5
  • [ 17768-41-1 ]
  • [ 175205-81-9 ]
  • N-(adamantan-1-ylmethyl)-4-(trifluoromethyl)-pyridin-2-amine [ No CAS ]
  • N-(adamantan-1-ylmethyl)-4-(trifluoromethyl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
40%; 47% With bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate; DavePhos; In 1,4-dioxane; at 100℃; for 12h;Schlenk technique; General procedure: a. Palladium(0)-catalyzed reactions. A Schlenk flask was charged with Pd(dba)2 (1-8 mol %, 2.9-23 mg), phosphine ligand (1.25-9 mol %), and bromopyridine2-8 (0.5 mmol), and 5 mL of dioxane, amine 1 or 21 (0.625 mmol), and sodium tert-butoxide(0.75 mmol, 72 mg) were added. The mixture was refluxed for 12 h with stirring and cooled to room temperature, the organic phase was separated, the precipitate was washed with methylene chloride (5 mL),and the organic phase was combined with the washings and evaporated under reduced pressure. The residue was dissolved in methylene chloride (5 mL), and the solution was washed with water (3 × 5 mL), dried over 4A molecular sieves, and thoroughly evaporated under reduced pressure (1 mm). b. A Schlenk flask was charged with copper(I)iodide (10 or 20 mol %, 9.5 or 19 mg), 2-isobutyrylcyclohexanone(20 or 40 mol %, 17 or 34 mg), and bromopyridine 2-8 (0.5 mmol), and 1 mL of DMF,amine 1 or 21 (0.5 mmol), and cesium carbonate(0.75 mmol, 250 mg) were added. The mixture was heated for 24 h at 140C with stirring and cooled to room temperature, the organic phase was separated,and the residue was washed with methylene chloride(5 mL). The organic phase was combined with the washings and evaporated under reduced pressure, the residue was dissolved in methylene chloride (5 mL),and the solution was washed with water (3 × 5 mL),dried over 4A molecular sieves, and thoroughly evaporated under reduced pressure (1 mm). The spectral parameters of compounds 9, 16 [21], 22, and 29 [26]were consistent with published data
45%; 12% With bis(dibenzylideneacetone)-palladium(0); sodium t-butanolate; DavePhos; In 1,4-dioxane; at 100℃; for 12h;Schlenk technique; General procedure: a. Palladium(0)-catalyzed reactions. A Schlenk flask was charged with Pd(dba)2 (1-8 mol %, 2.9-23 mg), phosphine ligand (1.25-9 mol %), and bromopyridine2-8 (0.5 mmol), and 5 mL of dioxane, amine 1 or 21 (0.625 mmol), and sodium tert-butoxide(0.75 mmol, 72 mg) were added. The mixture was refluxed for 12 h with stirring and cooled to room temperature, the organic phase was separated, the precipitate was washed with methylene chloride (5 mL),and the organic phase was combined with the washings and evaporated under reduced pressure. The residue was dissolved in methylene chloride (5 mL), and the solution was washed with water (3 × 5 mL), dried over 4A molecular sieves, and thoroughly evaporated under reduced pressure (1 mm). b. A Schlenk flask was charged with copper(I)iodide (10 or 20 mol %, 9.5 or 19 mg), 2-isobutyrylcyclohexanone(20 or 40 mol %, 17 or 34 mg), and bromopyridine 2-8 (0.5 mmol), and 1 mL of DMF,amine 1 or 21 (0.5 mmol), and cesium carbonate(0.75 mmol, 250 mg) were added. The mixture was heated for 24 h at 140C with stirring and cooled to room temperature, the organic phase was separated,and the residue was washed with methylene chloride(5 mL). The organic phase was combined with the washings and evaporated under reduced pressure, the residue was dissolved in methylene chloride (5 mL),and the solution was washed with water (3 × 5 mL),dried over 4A molecular sieves, and thoroughly evaporated under reduced pressure (1 mm). The spectral parameters of compounds 9, 16 [21], 22, and 29 [26]were consistent with published data
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