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[ CAS No. 885280-38-6 ] {[proInfo.proName]}

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Chemical Structure| 885280-38-6
Chemical Structure| 885280-38-6
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Product Details of [ 885280-38-6 ]

CAS No. :885280-38-6 MDL No. :MFCD03790905
Formula : C11H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VGDCXKATFLOEHF-UHFFFAOYSA-N
M.W : 213.27 Pubchem ID :44228975
Synonyms :

Calculated chemistry of [ 885280-38-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.59
TPSA : 55.4 ?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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 5.01 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 2.57 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.46 mg/ml ; 0.00685 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.66

Safety of [ 885280-38-6 ]

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 [ 885280-38-6 ]

* 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 [ 885280-38-6 ]
  • Downstream synthetic route of [ 885280-38-6 ]

[ 885280-38-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 885280-38-6 ]
  • [ 610302-03-9 ]
YieldReaction ConditionsOperation in experiment
100% With sodium tetrahydroborate In methanol at 0 - 20℃; for 14 h; Sodium borohydride (710 mg, 18.8 mmol, 2.0 eq.) was added to a solution of tert-butyl 3-oxocyclohexylcarbamate (2.0 g, 9.38 mmol, 1.0 eq.) in methanol (20 mL) at 0° C.
The reaction was stirred at room temperature for 14 hours, quenched with water (20 mL) and extracted with ethyl acetate (30 mL*3).
The combined organic phases were dried over anhydrous sodium sulfate, and concentrated to give the title compound (2.0 g, yield: 100percent).
81% With L-Selectride In tetrahydrofuran at -78℃; for 2 h; Step A - Synthesis of Intermediate Compound 6b To a solution of compound 6a (5.0 g, 23.44 mmol) in THF (50 ml) was added L- Selectride (35.2 mL, 35.2 mmol) at -78°C. The mixture was stirred at -78°C for 2 h. TLC showed the reaction was complete and the reaction was quenched with 10percent aqueous NaOH (20 mL). After concentration, the residue was diluted with EtOAc (200 mL), washed with brine (200 mL), dried over Na2S04, and concentrated in vacuo. The residue was purified using column chromatography (Si02, Petroleum ether: EtOAc = 10: 1 to 1 : 1) to provide compound 6b (4.1 g, 81 percent yield) as a white solid.
Reference： [1] Patent: US2016/200730, 2016, A1, . Location in patent: Paragraph 0484; 0485
[2] Patent: WO2015/39348, 2015, A1, . Location in patent: Page/Page column 34
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