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[ CAS No. 201733-56-4 ] {[proInfo.proName]}

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Chemical Structure| 201733-56-4
Chemical Structure| 201733-56-4
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Product Details of [ 201733-56-4 ]

CAS No. :201733-56-4 MDL No. :MFCD02093062
Formula : C10H20B2O4 Boiling Point : No data available
Linear Structure Formula :(BO2C2H4C(CH3)2)2 InChI Key :MDNDJMCSXOXBFZ-UHFFFAOYSA-N
M.W : 225.89 Pubchem ID :2734316
Synonyms :
Chemical Name :5,5,5',5'-Tetramethyl-2,2'-bi(1,3,2-dioxaborinane)

Calculated chemistry of [ 201733-56-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.4
TPSA : 36.92 ?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 : Yes
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : -0.36
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.64 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.582 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.72 mg/ml ; 0.00762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.42

Safety of [ 201733-56-4 ]

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

Application In Synthesis of [ 201733-56-4 ]

* 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.

  • Downstream synthetic route of [ 201733-56-4 ]

[ 201733-56-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 2042-37-7 ]
  • [ 201733-56-4 ]
  • [ 214360-47-1 ]
  • 2
  • [ 319474-34-5 ]
  • [ 201733-56-4 ]
  • [ 944956-50-7 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In ethanol; for 20h;Heating / reflux; [306] 4-Iodo-7-Azaindole (1.0Og, 4.12mmol), bis(neopentylglycolato)diboron (1.49g, 6.59mmol), potassium acetate (0.65g, 6.59mmol), and l,r-bis(diphenylphosphino)ferrocene dichloro palladium (II) dichloromethane complex (0.09g, 0.12mmol) were added to a round bottom flask. The flask was evacuated and backfilled with N2 (3 x). Anhydrous ethanol (2OmL) was added and the mixture was heated to reflux for 2Oh. After cooling to rt, the reaction mixture was diluted with diethyl ether (35mL) and then filtered through celite. The resulting filtrate was concentrated in vacuo and dissolved in ethyl acetate (5OmL). The solution was washed with water (15mL), brine (15mL), and dried over MgSO4. The filtrate was concentrated to a brown solid which was recrystallized with ethyl acetate to yield the title compound as a tan solid. The mother liquor was concentrated in vacuo and purified by column chromatography (HexanesrEtOAc = 80:20 ? 60:40) to yield the title compound. 1H NMR (400 MHz, DMSO-d6) delta 0.99 (s, 6H), 3.83 (s, 4H), 6.69 (dd, IH3 J= 1.8, 1.0 Hz), 7.30 (d, IH, J = 2.4 Hz), 7.45 (dd, IH3 J= 2.8, 2.4 Hz), 8.18 (d, IH, J= 2.2 Hz), 11.52 (bs, IH).
  • 3
  • [ 6476-32-0 ]
  • [ 201733-56-4 ]
  • [ 1352304-49-4 ]
  • 4
  • [ 1122-91-4 ]
  • [ 201733-56-4 ]
  • [ 128376-65-8 ]
  • 5
  • [ 19936-14-2 ]
  • [ 201733-56-4 ]
  • [ 1467059-89-7 ]
YieldReaction ConditionsOperation in experiment
76% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110℃; for 2h;Inert atmosphere; A mixture of 5,5,5',5'-tetramethyl-2,2'-bi(1,3,2-dioxaborinane) (16.50 g, 48.33 mmol), oven dried potassium acetate (20.03 g, 204.1 mmol), and <strong>[19936-14-2]1-(4-bromophenyl)cyclobutanol</strong> (10.00 g, 44.03 mmol) in 1,4-dioxane (120 mL) was degassed with N2 for 15 min, then treated with [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) (2.44 g, 2.99 mmol). The reaction mixture was heated to 110 C. and stirred for 2 hours under N2. The reaction mixture was cooled to room temperature and filtered through celite, eluting with EtOAc. The filtrate was evaporated to give a black oil, which was purified by flash chromatography (0-50% EtOAc/Heptane) three times to afford the title compound (8.68 g, 76%) as a white solid. GC/MS: 259. 1H NMR (400 MHz, CD3Cl) delta 7.83 (d, J=8.05 Hz, 2H), 7.50 (d, J=8.29 Hz, 2H), 3.78 (s, 4H), 2.65-2.52 (m, 2H), 2.38-2.42 (m, 2H), 1.98-2.03 (m, 1H), 1.72-1.80 (m, 1H), 1.03 (s, 6H).
  • 6
  • [ 954238-61-0 ]
  • methyl 2-(((2-amino-5-bromopyridin-3-yl)oxy)methyl)-4-fluorobenzoate [ No CAS ]
  • [ 201733-56-4 ]
  • C27H30FN3O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
53% Step 1 : To a degassed solution of compound 35 (350 mg, 0.99 mmol), bis(neopentylglycolato)diboron (289 mg, 1.3 mmol) and KOAc (339 mg, 3.4 mmol) in DMSO (10 mL) was added Pd(dppf)CI2 (80 mg, 0.1 mmol). The resulting mixture was stirred at 75 C for 1 h. LCMS analysis indicated that the boronic acid intermediate was formed. After cooling to RT, compound 59 (31 1 mg, 1.03 mmol) and NaHC03 (aq) (1 M solution, 3.0 mL, 3.0 mmol) and dioxane (10 mL) were added. The mixture was degassed, followed by the addition of Pd(dppf)CI2 (80 mg, 0.1 mmol). The resulting mixture was stirred at 80 C for 2 hours and concentrated in vacuo, ethyl acetate (100 mL) and water (150 mL) were added and then partitioned. The aqueous was extracted with EtOAc (2 x 100 mL), and the combined organic layers were washed with brine (400 mL), dried over MgS04, and then concentrated in vacuo. Purification by flash column chromatography over silica gel, which was eluted with 1 % MeOH and 10% heptane in DCM, gave compound 355 as a yellow solid (260 mg, 53% yield). 1 H NMR (400 MHz, CDCI3) δ 8.06 (dd, 1 H), 7.66 (s, 1 H), 7.16 - 7.30 (m, 5 H), 7.05 (ddd, 1 H), 6.86 (d, 1 H), 5.53 (s, 2 H), 4.80 (br s, 2H), 4.33 (br s, 2 H), 3.96 (s, 3 H), 2.63 (br d, 3 H), 1.42 (br d, 9 H). LCMS ES m/z 440 [M-'Bu]+.
  • 7
  • [ 2296-23-3 ]
  • [ 201733-56-4 ]
  • 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-hydroxybenzonitrile [ No CAS ]
  • 8
  • [ 2296-23-3 ]
  • [ 201733-56-4 ]
  • 4-cyano-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyltrifluoromethanesulfonate [ No CAS ]
  • 9
  • [ 1753-75-9 ]
  • [ 201733-56-4 ]
  • 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzo[c][1,2,5]thiadiazole [ No CAS ]
  • 10
  • [ 52092-47-4 ]
  • [ 201733-56-4 ]
  • C10H15BN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% Under nitrogen protection, 550 mL of dioxane and <strong>[52092-47-4]2-nitro-5-chloropyridine</strong> (15.8 g, were added to the reaction flask in turn. 0.10 mol), neopentyl glycol diborate (22.6 g, 0.10 mol), potassium acetate (14.7 g, 0.15 mol), after stirring uniformly, finally adding catalyst PdCl2dppf (0.74 g, 0.001 mol), slowly heating to 80 -90 ° C, Stir the reaction for 2-3 h. After the end of the GC reaction, the reaction was stopped by cooling, and the reaction solution was filtered through celite to obtain a dark-black reaction solution. After charging at 3 atm of hydrogen, the reaction was carried out at room temperature overnight. After the reaction was completed, the activated carbon was decolorized, and the filtrate was distilled under reduced pressure until no liquid was poured. / heptane mixed solvent was cooled and beaten for half an hour, filtered to obtain an off-white product, heated again with ethanol, and then cooled down, and the filter cake was rinsed with -20 ° C anhydrous ethanol, and dried to obtain an off-white solid 14.0 g. 68percent, HPLC purity 98.9percent
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; ;