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[ CAS No. 76066-27-8 ] {[proInfo.proName]}

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Chemical Structure| 76066-27-8
Chemical Structure| 76066-27-8
Structure of 76066-27-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76066-27-8 ]

CAS No. :76066-27-8 MDL No. :MFCD10686694
Formula : C6H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :VOANFOSYSMOKJZ-UHFFFAOYSA-N
M.W : 151.63 Pubchem ID :21109693
Synonyms :

Calculated chemistry of [ 76066-27-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.71
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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 14.4 mg/ml ; 0.0949 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 14.1 mg/ml ; 0.0931 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 32.3 mg/ml ; 0.213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 76066-27-8 ]

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 [ 76066-27-8 ]

* 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 [ 76066-27-8 ]
  • Downstream synthetic route of [ 76066-27-8 ]

[ 76066-27-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5117-85-1 ]
  • [ 76066-27-8 ]
YieldReaction ConditionsOperation in experiment
68%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 1 h; Reflux
Stage #2: With hydrogenchloride In 1,4-dioxane; tert-butyl methyl ether at 20℃; for 0.5 h;
To an ice cooled mixture of cyclopentanone (5.50 g, 65.0 mmol) and ZnBr2 (0.20 g, 8.00 mmol) was added TMSCN (10.0 mL, 73.4 mmol) and stirred at room temperature for 12 hours. The resulting cyanohydrin solution was added dropwise to a suspension of LiAlH4 (8.34 g, 219 mmol) in THF (30.0 mL) at 0° C. and mixture was refluxed for 1 hour. The reaction mixture was cooled to room temperature, water (10.0 mL), 4 M aqueous NaOH solution (10.0 mL) followed by water (10.0 mL) was added slowly to the reaction mixture with vigorous stirring. The resultant precipitate was filtered through a pad of celite, the organic phase separated and dried over KOH. The solution was decanted, dried (Na2SO4), filtered and concentrated. The residue was dissolved in MTBE (100 mL), 4N HCl in dioxane (10.0 mL) was added and mixture was stirred at room temperature for 30 minutes. The resulting precipitate was collected by filtering through sintered funnel to provide product (6.68 g, 68percent) as a white solid.
Reference: [1] Patent: US2017/217986, 2017, A1, . Location in patent: Paragraph 0564; 0565
  • 2
  • [ 120-92-3 ]
  • [ 76066-27-8 ]
Reference: [1] Patent: US2017/217986, 2017, A1,
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