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[ CAS No. 1085842-51-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1085842-51-8
Chemical Structure| 1085842-51-8
Structure of 1085842-51-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1085842-51-8 ]

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Product Details of [ 1085842-51-8 ]

CAS No. :1085842-51-8 MDL No. :MFCD23106008
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CKMCJNXERREXFB-GEMLJDPKSA-N
M.W : 179.65 Pubchem ID :66933221
Synonyms :

Calculated chemistry of [ 1085842-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.61
TPSA : 52.32 ?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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 7.78 mg/ml ; 0.0433 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 5.15 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.5
Solubility : 56.8 mg/ml ; 0.316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 1085842-51-8 ]

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 [ 1085842-51-8 ]

* 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 [ 1085842-51-8 ]

[ 1085842-51-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 329910-39-6 ]
  • [ 1085842-51-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; at 20℃; for 2.0h; (1s,3s)-3-aminocyclopentanecarboxylic acid methyl ester hydrochloride To (1s,3s)-N-Boc-1-aminocyclopentane-3-carboxylic acid methyl ester (47.5 mg, manufactured by Acros Chemical Company), 4N HCl dioxane solution (2 mL, manufactured by Kokusan Kagaku Company) was added. The resultant mixture was stirred for 2 hours at room temperature. After the stirring was ended, the solvent was distilled away under a reduced pressure, so that the titled compound was obtained.
  • 2
  • [ 635701-91-6 ]
  • [ 1085842-51-8 ]
  • [ 1008770-32-8 ]
YieldReaction ConditionsOperation in experiment
With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; (1s,3R)-3-(4-(5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)benzylamino)cyclopentanecarboxylic acid methyl ester To a dichloromethane solution (2 mL) of 4-(5-(4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)benzaldehyde (43.2 mg) and <strong>[1085842-51-8](1s,3s)-3-aminocyclopentanecarboxylic acid methyl ester hydrochloride</strong>, sodium triacetoxyborohydride (41.3 mg, manufactured by Aldrich) was added. The resultant mixture was stirred overnight at room temperature. After the stirring was ended, the reaction solution was concentrated. Subsequently, chromatography (as an elution solution 18:1 (v/v) of chloroform/methanol was used) using Biotage 12M cartridge was performed, so that 48.7 mg of the titled compound was obtained. 1H-NMR (CDCl3): 8.12 (2H, d, J=8.4), 8.12 (2H, d, J=8.1), 7.45 (2H, d, J=8.1), 7.38 (2H, d, J=8.4), 3.83 (2H, s), 3.67 (3H, s), 3.27-3.35 (1H, m), 2.94-3.05 (1H, m), 2.56-2.63 (1H, m), 1.73-2.13 (16H, m)
  • 3
  • [ 75-36-5 ]
  • [ 329910-39-6 ]
  • [ 1085842-51-8 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 48.0h; Example 18 Synthesis of (1S,3S)-3-amino-cyclopentanecarboxylic acid methyl ester hydrochloride Acetyl chloride (3.5 mL, 49.3 mmol) was added dropwise at 0 C. to 100 mL of MeOH. The resulting mixture was stirred at 0 C. for 5 minutes before adding (1S,3S)-3-tert-butoxycarbonylamino-cyclopentanecarboxylic acid methyl ester (1.192 g, 5.2 mmol). The reaction mixture was allowed to warm up to RT and stirred for 48 h before being evaporated to give crude (1S,3S)-3-amino-cyclopentanecarboxylic acid methyl ester hydrochloride which was used as is in the following step.
  • 4
  • [ 1085842-51-8 ]
  • [ 24424-99-5 ]
  • [ 329910-39-6 ]
YieldReaction ConditionsOperation in experiment
84% With triethylamine; In dichloromethane; at 0 - 20℃; for 1.5h; To a stirred solution of <strong>[1085842-51-8]methyl (1S,3S)-3-aminocyclopentane-1-carboxylate hydrochloride</strong> (4.5 g, 25 mmol) and TEA (10.5 mL, 75 mmol) in DCM (100 mL) was dropwise added Boc-anhydride (6.6 g, 30 mmol) at 0 C. The resulting reaction mixture was then allowed to warm to rt and then stirred for 1.5 h. The reaction mixture was then transferred into ice water and the resulting mixture was extracted using DCM (3×100 mL). The combined organic layer was dried over anhydrous sodium sulfate and filtered. The filtrate was evaporated under reduced pressure and the crude product was purified using silica gel column chromatography (40% EAc-Hexanes) to give methyl (1S,3S)-3-((tert-butoxycarbonyl)amino)cyclopentane-1-carboxylate as a white solid (5.1 g, 84%). LC-MS (ESI+) m/z 261.3 (M+18)+.
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