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[ CAS No. 848243-23-2 ] {[proInfo.proName]}

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Chemical Structure| 848243-23-2
Chemical Structure| 848243-23-2
Structure of 848243-23-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 848243-23-2 ]

CAS No. :848243-23-2 MDL No. :MFCD07366721
Formula : C13H20BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GRXNEZGBXVIORK-UHFFFAOYSA-N
M.W : 249.11 Pubchem ID :17750191
Synonyms :

Calculated chemistry of [ 848243-23-2 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.01
TPSA : 40.58 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.241 mg/ml ; 0.000967 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.245 mg/ml ; 0.000982 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0172 mg/ml ; 0.0000689 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.2

Safety of [ 848243-23-2 ]

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

Application In Synthesis of [ 848243-23-2 ]

* 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 [ 848243-23-2 ]
  • Downstream synthetic route of [ 848243-23-2 ]

[ 848243-23-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 57883-25-7 ]
  • [ 73183-34-3 ]
  • [ 848243-23-2 ]
YieldReaction ConditionsOperation in experiment
74% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In dimethyl sulfoxide at 95℃; for 6 h; Inert atmosphere A suspension of 3-bromo-2-ethoxypyridine (Preparation 1 1 , 28.69 g, 142.0 mmol), bis(pinacolato)diboron (43.3 g, 170.5 mmol), and potassium acetate (41 .8 g, 425.9 mmol) in DMSO (100 mL) was degassed with nitrogen and [1 ,1 '- bis(diphenylphosphinoferrocene]dichloro palladium (II) (5.8 g, 7.93 mmol) was added and the reaction mixture was stirred for 6 hours at 95 °C. The reaction mixture was filtered through a pad of Arbocel which was washed with ethyl acetate (500 mL). The filtrate was concentrated in vacuo and the crude material was purified by silica gel column chromatography eluting with 50percent ethyl acetate in cyclohexane to afford the title compound as a red oil (34.4g, 74percent). 1H NMR (400MHz, CDCl3): δ ppm 1 .35 (s, 12H), 1 .39 (m, 3H), 4.37 (m, 2H), 6.81 (m, 1 H), 7.89 (m, 1 H), 8.19 (m, 1 H). LCMS Rt = 3.27 minutes MS m/z 250 [MH]+
Reference: [1] Patent: WO2013/93688, 2013, A1, . Location in patent: Page/Page column 44-45
  • 2
  • [ 36178-05-9 ]
  • [ 848243-23-2 ]
Reference: [1] Patent: WO2013/93688, 2013, A1,
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