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[ CAS No. 190792-72-4 ] {[proInfo.proName]}

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Chemical Structure| 190792-72-4
Chemical Structure| 190792-72-4
Structure of 190792-72-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 190792-72-4 ]

CAS No. :190792-72-4 MDL No. :MFCD11618002
Formula : C6H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :LKKCSUHCVGCGFA-RIHPBJNCSA-N
M.W : 151.63 Pubchem ID :12228413
Synonyms :

Calculated chemistry of [ 190792-72-4 ]      Expand+

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 : 2.0
Molar Refractivity : 39.68
TPSA : 46.25 Ų

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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.39
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 8.6 mg/ml ; 0.0567 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 7.77 mg/ml ; 0.0512 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.1
Solubility : 122.0 mg/ml ; 0.802 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 190792-72-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 190792-72-4 ]

* 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 [ 190792-72-4 ]

[ 190792-72-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 260065-86-9 ]
  • [ 190792-72-4 ]
YieldReaction ConditionsOperation in experiment
5.8 g Stage #1: (1R,2S)-2-aminocyclohexan-1-ol With (-)-dibenzoyl-L-tartaric acid monohydrate In ethanol at 20 - 25℃; for 2.66667h; Reflux; Stage #2: With hydrogenchloride In water monomer 8 Example 8 In the reaction flask, intermediate 3 (11.5 g, 0.1 mol) was mixed with 45 mL of ethanol, and completely dissolved under stirring. The temperature was controlled at 20-25°C, and L-DBTA-H2O (18.8g, 0.05mol) and 90mL of ethanol mixed solution were added dropwise, and the dropwise addition was completed in 40 minutes, and then the temperature was heated and refluxed for 2 hours; the reaction system was lowered to 0°C by gradient cooling. , a solid was precipitated in the process, and the diastereoisomeric salt was obtained by filtration, which was recrystallized with 90 mL of ethanol, and the white solid salt was obtained by filtration. The white solid salt was added with 3N aqueous hydrochloric acid solution to pH=2-3, extracted with ethyl acetate twice (for L-DBTA recovery), the water layer was distilled under reduced pressure, and toluene was added with water during the finishing process until the solid crude product was obtained , after beating with ethanol and drying, 5.8 g of off-white solid (1R,2S)-2-aminocyclohexanol hydrochloride was obtained.
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