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[ CAS No. 70291-67-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70291-67-7
Chemical Structure| 70291-67-7
Chemical Structure| 70291-67-7
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Product Details of [ 70291-67-7 ]

CAS No. :70291-67-7 MDL No. :MFCD09038510
Formula : C10H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :KDWPYZPZUPWJGB-UHFFFAOYSA-N
M.W : 197.66 Pubchem ID :10420251
Synonyms :

Calculated chemistry of [ 70291-67-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.18
TPSA : 12.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.503 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.62 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.124 mg/ml ; 0.000627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 70291-67-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P337+P313-P305+P351+P338-P332+P313-P362-P301+P312+P330-P302+P352+P312-P405 UN#:2811
Hazard Statements:H311-H302-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 70291-67-7 ]

* 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 [ 70291-67-7 ]
  • Downstream synthetic route of [ 70291-67-7 ]

[ 70291-67-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 70291-67-7 ]
  • [ 2524-67-6 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 23, p. 5934 - 5937
[2] Organic Letters, 2013, vol. 15, # 14, p. 3734 - 3737
  • 2
  • [ 70291-67-7 ]
  • [ 10389-51-2 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 36, p. 12898 - 12899
  • 3
  • [ 70291-67-7 ]
  • [ 73183-34-3 ]
  • [ 568577-88-8 ]
YieldReaction ConditionsOperation in experiment
86% With (2,2,2-trifluoroethoxy)trimethylsilane; cesium fluoride; dichlorobis(trimethylphosphine)nickel In tetrahydrofuran at 100℃; for 12 h; Inert atmosphere; Sealed tube Under an argon atmosphere,4.2 mg (0.015 mmol) of dichlorobis (trimethylphosphine) nickel,98.4 mg (0.5 mmol) of 4- (4-chlorophenyl) morpholine,152 mg (1.0 mmol) of cesium fluoride, 4,4,5,5,4 ', 4', 5 ', 5'-octamethyl-2,2'-bi (1,3,2-dioxaborolanyl ) 140 mg (0.55 mmol),180 mg (1.05 mmol) of trimethyl (2,2,2-trifluoroethoxy) silane and 0.5 mL of tetrahydrofuran were added and sealed,And the mixture was stirred at 100 ° C. for 12 hours.After the reaction vessel was cooled to room temperature, 1 mL of a saturated aqueous solution of ammonium chloride was added, and the mixture was extracted three times with 8 mL of ethyl acetate, and the obtained organic phases were combined.The solvent was distilled off under reduced pressure, and the residue was purified using silica gel column chromatography (hexane: chloroform: ethyl acetate = 4: 1: 0 to 4: 1: 1)123 mg (white solid, yield 86percent) of 4- [4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) phenyl] morpholine was obtained
Reference: [1] Organic Letters, 2011, vol. 13, # 21, p. 5766 - 5769
[2] Patent: JP5699037, 2015, B2, . Location in patent: Paragraph 0107; 0108
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