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[ CAS No. 847818-74-0 ] {[proInfo.proName]}

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Chemical Structure| 847818-74-0
Chemical Structure| 847818-74-0
Structure of 847818-74-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 847818-74-0 ]

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Product Details of [ 847818-74-0 ]

CAS No. :847818-74-0 MDL No. :MFCD05861380
Formula : C10H17BN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HLXOVAMYQUFLPE-UHFFFAOYSA-N
M.W : 208.07 Pubchem ID :4912908
Synonyms :

Calculated chemistry of [ 847818-74-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.7
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.97
TPSA : 36.28 ?2

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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.66 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (Ali) : -1.61
Solubility : 5.1 mg/ml ; 0.0245 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.823 mg/ml ; 0.00395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 847818-74-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 847818-74-0 ]

* 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 [ 847818-74-0 ]
  • Downstream synthetic route of [ 847818-74-0 ]

[ 847818-74-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 847818-74-0 ]
  • [ 942070-88-4 ]
Reference： [1] Chemistry - A European Journal, 2015, vol. 21, # 34, p. 11976 - 11979
  • 2
  • [ 847818-74-0 ]
  • [ 1258861-20-9 ]
YieldReaction ConditionsOperation in experiment
92% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 74℃; for 12 h; Inert atmosphere A solution of 10 (0.20 g, 0.43 mmol, 1.0 equiv.) in a mixture of toluene(18 mL), ethanol (6 mL) and H2O (6 mL) was treated with Na2CO3(0.09 g, 0.86 mmol, 2.0 equiv.) and 1-methyl-1H-pyrazole-5-boronicacid pinacol ester (0.10 g, 0.47 mmol, 1.1 equiv.) and the mixture waspurged with nitrogen for 20 min. Pd(PPh3)4 (60 mg) was added andthe mixture was stirred at 74 °C for 12 h. After monitoring by TLC,the reaction mixture was cooled to room temperature and diluted withDCM. The organic portion was washed with sat. sodium chloridesolution, and dried over anhydrous Na2SO4 and concentrated underreduced pressure. The resulting residue was purified by flash silica gelchromatography (dichloromethane/MeOH, 30:1) to provide Taladegibas a yellow foam. Yield 0.20 g, 92percent; m.p. 95 °C; 1H NMR (300 MHz,CDCl3) δ 8.09 (dd, J = 7.6, 7.7 Hz, 2H), 7.90–7.80 (m, 2H), 7.65 (d,J = 1.8 Hz, 1H), 7.47–7.28 (m, 3H), 6.59 (d, J = 1.8 Hz, 1H), 4.97–4.89(m, 1H), 4.21–4.08 (m, 2H), 4.05 (s, 3H), 3.44–3.35 (m, 2H), 2.76 (s,3H), 2.35–2.11(m, 2H), 2.04–1.88 (m, 2H); 13C NMR (75 MHz, CDCl3)δ 168.0, 163.8, 159.9, 147.4, 138.2, 136.7, 132.0, 131.9, 131.5, 129.4,129.0, 128.0, 126.3, 124.6, 121.4, 119.5, 114.5, 109.1, 56.9, 51.4, 38.3,31.8, 29.7, 28.4; MS calcd for C26H24F4N6O [M + H]+: 513.2026; found:513.2018.
92% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In ethanol; water; toluene at 74℃; for 12 h; Inert atmosphere Compound 10 (0.2 g, 0.429 mmol, 1 eq.) Was dissolved in a mixed solution of 18 mL of toluene, 6 mL of ethanol and 6 mL of water,To the solution were added 0.091 g (0.858 mmol, 2 eq.) Of sodium carbonate and 0.098 g (0.472 mmol, 1.1 eq.) Of 1 -methyl- lH-pyrazole-5-boronic acid pinacol ester (CAS No. 847818- 74-0),After degassing with nitrogen for 20 min, 60 mg of tetrakis (triphenylphosphine) palladium was added, and the mixture was degassed with nitrogen for 10 min. After the reaction was stirred uniformly, the reaction was refluxed at 74 ° C. for 12 h.After the reaction was completed, the mixture was cooled to room temperature, diluted with dichloromethane, washed three times with brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to give the crude product.Purification by column chromatography (eluent dichloromethane / methanol, 30: 1 by volume) gave LY-2940680 (0.202 g, 92percent yield) as a pale yellow foam.
Reference： [1] Journal of Chemical Research, 2017, vol. 41, # 2, p. 112 - 115
[2] Patent: CN106279114, 2017, A, . Location in patent: Paragraph 0037; 0061; 0062
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