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[ CAS No. 1201645-46-6 ] {[proInfo.proName]}

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Chemical Structure| 1201645-46-6
Chemical Structure| 1201645-46-6
Structure of 1201645-46-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1201645-46-6 ]

CAS No. :1201645-46-6 MDL No. :MFCD11878288
Formula : C13H19BN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ADPVUZOCOXRLMP-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :57415705
Synonyms :

Calculated chemistry of [ 1201645-46-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.03
TPSA : 60.45 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) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.04
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.91 mg/ml ; 0.00729 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 3.55 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0254 mg/ml ; 0.0000968 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.97

Safety of [ 1201645-46-6 ]

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 [ 1201645-46-6 ]

* 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 [ 1201645-46-6 ]
  • Downstream synthetic route of [ 1201645-46-6 ]

[ 1201645-46-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 15862-46-1 ]
  • [ 73183-34-3 ]
  • [ 1201645-46-6 ]
YieldReaction ConditionsOperation in experiment
92.1% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 100℃; Inert atmosphere; Industrial scale A 1 L four-necked flask equipped with a magnetic stirrer, a thermometer, a reflux condenser and a bubbler was charged(0.23 mol) of 3-acetylamino-5-bromopyridine, 58.42 g (0.23 mol) of bis (pinacolato) diboron and 67.62 g (0.69 mol) of potassium acetate were added and 450 mL of dioxane was added. Under protection, 3.80 g (0.0051 mol) of ferrocenepalladium chloride was added, and the reaction was heated to 100 ° C. for 18-24 hours,TLC control to the end of the reaction, the temperature was precipitated solid, beating filtration, methanol was added 500mL dissolved, filtered and evaporated to dryness, add heptane beating, to give the product 55.40g, yield 92.1percent.
Reference: [1] Patent: CN103601745, 2017, B, . Location in patent: Paragraph 0037; 0038
[2] Patent: WO2014/140077, 2014, A1, . Location in patent: Page/Page column 55-56
[3] Patent: WO2009/155527, 2009, A2, . Location in patent: Page/Page column 254
  • 2
  • [ 13535-01-8 ]
  • [ 1201645-46-6 ]
Reference: [1] Patent: WO2014/140077, 2014, A1,
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