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[ CAS No. 1056039-83-8 ] {[proInfo.proName]}

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Chemical Structure| 1056039-83-8
Chemical Structure| 1056039-83-8
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Product Details of [ 1056039-83-8 ]

CAS No. :1056039-83-8 MDL No. :MFCD18382903
Formula : C13H18BN5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VOEFRGFXMMXFGK-UHFFFAOYSA-N
M.W : 287.13 Pubchem ID :42631247
Synonyms :

Calculated chemistry of [ 1056039-83-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.79
TPSA : 74.95 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.311 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.345 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0465 mg/ml ; 0.000162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.37

Safety of [ 1056039-83-8 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P501-P270-P240-P210-P241-P264-P280-P370+P378-P301+P312+P330 UN#:1325
Hazard Statements:H302-H228 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1056039-83-8 ]

* 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 [ 1056039-83-8 ]
  • Downstream synthetic route of [ 1056039-83-8 ]

[ 1056039-83-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1056039-83-8 ]
  • [ 444335-16-4 ]
  • [ 856866-72-3 ]
YieldReaction ConditionsOperation in experiment
84% With palladium diacetate; potassium carbonate; triphenylphosphine In 1,4-dioxane at 20℃; Reflux; Inert atmosphere Under stirring, 1,4-dioxane (400 ml), 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine (20.0 g, 83.3 mmol, 1.0 equiv), bis(pinacolato)diboron (25.3 g, 100 mmol, 1.2 equivalents), potassium acetate (20.4 g, 208 mmol, 2.5 eq) and bis(triphenylphosphine)palladium dichloride (1.17 g, 1.4 mmol, 0.015 eq) was added in sequence to the reaction vessel. The solution was warmed to reflux under nitrogen and TLC followed 5-bromo-2-(2-methyl-2H-tetrazol-5-yl)pyridine for complete reaction. After the reaction is completed, it is cooled to below 20 °C. (5R)-3-(4-bromo-3-fluorophenyl)-5-hydroxymethyl oxazolidin-2-one (21.7 g, 75.0 mmol, 0.9 eq.), potassium carbonate (34.5 g, 250 mmol, 3.0 equiv), palladium acetate (0.14 g, 0.62 mmol, 0.0075 equiv) and triphenylphosphine (0.65 g, 2.5 mmol, 0.03 equiv) was added in sequence to the reaction vessel and nitrogen protected. Warming to reflux, TLC tracks 2-(2-methyl-2H-tetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3-dioxoboran-2-yl)pyridine until reaction is complete. After the reaction was completed, it was cooled to room temperature and stirred for 16 hours. It was filtered under reduced pressure and the cake was rinsed with water (200 ml) and methanol (200 ml). The filter cake was collected and air dried at 80° C. to give 25.8 g (compound I) as an off-white powder in a yield of 84percent.
78% With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; tricyclohexylphosphine In 1,4-dioxane; water for 4 h; Inert atmosphere; Reflux At room temperature, 1.0 g of the compound of formula I, 1.2 g of the compound of formula II, 0.8 g of potassium carbonate, 60 mgTricyclohexylphosphine and 72 mg of tris (dibenzylideneacetone) dipalladium (Pd2 (dba) 3) catalyst were added followed by 4 mL of water and 15 mL1,4-dioxane, after a vacuum and nitrogen replacement after heating to reflux, insulation in the reflux state SUZUKI coupling anti-When the SUZUKI coupling reaction was complete (about 4 hours), the reaction was terminated, and the reaction solution was filtered while hot with diatomaceous earth so that the collectedCrystallization of the filtrate naturally cool, l. 0g obtained tidiazolamide crystals (off-white solid), HPLC purity of 99.5percent, the molar yield of 78percent.
63.7% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In water; toluene for 12 h; Reflux; Inert atmosphere In 3000 ml of the four port in the round-bottom flask, is provided with the mechanical stirring, reflux condensation tube, thermometer, under the protection of argon is added to the round-bottom flask 1500 ml toluene, 100g (5R) - 3 - (4-bromo-3-fluoro-phenyl) - 5-hydroxy methyl oxazolidine-2-one, 105g2 - (2-methyl -2H-tetrazol-5-yl) pyridine-5-boronic acid frequency ester, 28g two chlorine pairs (triphenyl phosphine) palladium, opening stirring to the solid dissolved, add prepared 140g the potassium carbonate solution dissolving a small amount of water, heating to reflux, the reaction stirred 12 hours, cooling to room temperature. Filtering, the filter cake is washed with water after washing with ethanol mixed solution of methanol used for washing. The filter cake vacuum 45 °C drying 48 hours, shall be 81.3g product. Yield: 63.7percent.
Reference： [1] Patent: CN107382995, 2017, A, . Location in patent: Paragraph 0007; 0014; 0015; 0016; 0117; 0018; 0019-0022
[2] Patent: CN106146485, 2016, A, . Location in patent: Paragraph 0040; 0041; 0042
[3] Patent: CN105418681, 2016, A, . Location in patent: Paragraph 0048; 0049
[4] RSC Advances, 2016, vol. 6, # 63, p. 58088 - 58098
  • 2
  • [ 487041-08-7 ]
  • [ 1056039-83-8 ]
  • [ 856866-72-3 ]
YieldReaction ConditionsOperation in experiment
77.6% With palladium diacetate; potassium carbonate In water; N,N-dimethyl-formamide at 90℃; for 6 h; Sealed tube; Inert atmosphere; Green chemistry To a solution of 5 (1.03 g, 3.06 mmol) and potassium carbonate (1.27 g, 9.18 mmol) in degassed N,N-dimethylformamide (DMF) (5 mL) and H2O (5 mL) was added 12 (1.05 g, 3.67 mmol) followed by palladium acetate (0.07 g, 0.31 mmol) and the reaction mixture was heated at 90 °C for 6 h in a sealed tube under argon. The reaction mixture was cooled to room temperature, poured into the ice water. The crude solid was filtered and purified by column chromatography (2 percent CH3OH in CH2Cl2) to obtain the title compound (0.88 g, 77.6 percent). ee>99percent. mp: 199–201 °C. [α]D20= ?46 (c=0.5, DMSO). The 1H-NMR and 13C-NMR spectra were in accordance with the literature data.8) 1H-NMR (400 MHz, DMSO-d6) δ: 8.93 (s, 1H), 8.19–8.23 (m, 2H), 7.68–7.76 (m, 2H), 7.51–7.53 (m, 1H), 5.24 (t, 1H J=5.6 Hz), 4.75–4.76 (m, 1H), 4.47 (s, 3H), 4.15 (t, 1H, J=8.6 Hz), 3.90–3.92 (m, 1H), 3.69–3.72 (m, 1H), 3.60–3.63 (m, 1H). 13C-NMR (100 MHz, DMSO-d6) δ: 163.9, 159.3 (J=244 Hz), 154.3, 149.4, 145.1, 140.5, 137.2, 131.6, 130.9, 122.1, 118.6 (J=13 Hz), 114.0, 105.4 (J=28 Hz), 73.5, 61.6, 46.0. ESI-HRMS m/z: Calcd for C17H16FN6O3 (M+H)+: 371.1262. Found: 371.1254.
Reference： [1] Chemical and Pharmaceutical Bulletin, 2015, vol. 63, # 2, p. 143 - 146
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