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[ CAS No. 176523-95-8 ] {[proInfo.proName]}

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Chemical Structure| 176523-95-8
Chemical Structure| 176523-95-8
Structure of 176523-95-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 176523-95-8 ]

CAS No. :176523-95-8 MDL No. :MFCD15142861
Formula : C9H18ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IPAHPPZMOMRABY-UHFFFAOYSA-N
M.W : 207.70 Pubchem ID :69986294
Synonyms :

Calculated chemistry of [ 176523-95-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.97
TPSA : 38.33 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.17 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.69 mg/ml ; 0.00815 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.4 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 176523-95-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 176523-95-8 ]

* 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.

  • Upstream synthesis route of [ 176523-95-8 ]
  • Downstream synthetic route of [ 176523-95-8 ]

[ 176523-95-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 278789-43-8 ]
  • [ 176523-95-8 ]
YieldReaction ConditionsOperation in experiment
97% With hydrogenchloride In ethyl acetate at 20℃; for 3 h; To a solution of 50 ml of 2.5 M hydrochloric acid in ethyl acetate 24.2 g (84.8 rnmol) of Iferf-butyi 3-ethyl 3-methyipiperidine-i,3-dicarboxyiate was added. The reaction mixture was stirred for 3 h at 20 °C, then 100 rnL of diethyl ether was added. The precipitated crystals werefiltered off, washed with diethyl ether to yield 16.28 g (97 percent) of the title compound.
97% With hydrogenchloride In ethyl acetate at 20℃; for 3 h; To a solution of 50 ml of 2,5 M hydrochloric acid in ethyl acetate 24.2 g (84.8 mmol) of 1- fert-butyl 3 -ethyl 3-methylpiperidine-l,3-dicarboxylate was added. The reaction mixture was stirred for 3 h at 20 °C, then 100 mL of diethyl ether was added. The precipitated crystals were filtered off, washed with diethyl ether to yield 16.28 g (97 percent) of the title compound. Mp.: 119-
Reference: [1] Patent: WO2018/167630, 2018, A1, . Location in patent: Page/Page column 29
[2] Patent: WO2018/167629, 2018, A1, . Location in patent: Page/Page column 25
  • 2
  • [ 148672-74-6 ]
  • [ 176523-95-8 ]
Reference: [1] Patent: WO2018/167630, 2018, A1,
[2] Patent: WO2018/167629, 2018, A1,
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