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[ CAS No. 171364-83-3 ] {[proInfo.proName]}

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Chemical Structure| 171364-83-3
Chemical Structure| 171364-83-3
Structure of 171364-83-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 171364-83-3 ]

CAS No. :171364-83-3 MDL No. :MFCD02179437
Formula : C12H16BNO4 Boiling Point : -
Linear Structure Formula :(O2NC6H4)BO2C2(CH3)4 InChI Key :LUWACRUAJXZANC-UHFFFAOYSA-N
M.W : 249.07 Pubchem ID :2773555
Synonyms :

Calculated chemistry of [ 171364-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.74
TPSA : 64.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.46
Log Po/w (SILICOS-IT) : -0.34
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.148 mg/ml ; 0.000596 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0449 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.103 mg/ml ; 0.000415 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 171364-83-3 ]

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

Application In Synthesis of [ 171364-83-3 ]

* 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 [ 171364-83-3 ]

[ 171364-83-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 148185-66-4 ]
  • [ 171364-83-3 ]
  • 4,4'-(1H-benzo[d]imidazole-4,7-diyl)dianiline [ No CAS ]
  • 2
  • [ 148185-66-4 ]
  • [ 171364-83-3 ]
  • C19H12N4O4 [ No CAS ]
  • 3
  • [ 13534-90-2 ]
  • [ 171364-83-3 ]
  • [ 335642-95-0 ]
YieldReaction ConditionsOperation in experiment
455 mg With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In water; dimethyl sulfoxide; The titled compound was prepared by the reaction of <strong>[13534-90-2]3,4-dibromopyridine</strong> (1.01 g, 4.26 mmol) with 4-nitrophenylboronic acid pinacol ester (1.06 g, 4.26 mmol) using cesium carbonate (2.07 g, 6.39 mmol) and [l, -bis(diphenylphosphino)ferrocene]dichloropalladium (II) (155 mg, 0.21 mmol) in a mixture of DMSO and water (20 mL, 3: 1) as per the procedure described in Step 1 of Intermediate 1 to yield 455 mg of the product; 1H NMR (300 MHz, CDC13) delta 7.33 (d, 7 = 4.8 Hz, 1H), 7.63 (d, 7 = 8.7 Hz, 2H), 8.35 (d, 7 = 8.7 Hz, 2H), 8.64 (d, 7 = 5.1 Hz, 1H), 8.89 (s, 1H) ; ESI-MS (m/z) 281 (M+2H)+.
  • 4
  • [ 13534-90-2 ]
  • [ 171364-83-3 ]
  • 3-(4-chlorophenyl)-4-(4-nitrophenyl)pyridine [ No CAS ]
  • 5
  • [ 40114-49-6 ]
  • [ 358-23-6 ]
  • [ 171364-83-3 ]
  • [ 19733-56-3 ]
YieldReaction ConditionsOperation in experiment
9.3 g Example 1 Compound 3 (36.0 g, 0.19 mol) was dissolved in 190 mL of methylene chloride under a nitrogen atmosphere,Diisopropylethylamine (27.0 g, 0.21 mol) was added and the temperature was lowered to -60 C. Trifluoromethanesulfonic anhydride (59.2 g,0.21 mol) was added and reacted at this temperature. After the reaction, water was added, the temperature was raised to room temperature, the mixture was extracted with ethyl acetate, and saturated sodium bicarbonateAfter washing and drying of the organic phase, the solvent was distilled off under reduced pressure to give 44.5 g of compound 3 as a light yellow solid.Example 2 A mixture of compound 3 (39.0 g, 0.12 p-nitrophenyl boronate mol) under nitrogen was added 130 mL of tetrahydrofuranAfter dissolution, (31.4 g, 0.13 mol), palladium tetrakistriphenylphosphine (6.9 g, 6.0 mmol), potassium carbonate(33.1 g, 0.13 mol) and heated to reflux temperature and reacted at this temperature for 8 hours, after which time the system was lowered to roomThe reaction solution was filtered through celite and the filtrate was evaporated under reduced pressure to a partial solvent, the crystals precipitated at low temperature, filtered to give a mixture of compounds 5,6The compound was 37.5 g as a light brown solid.Example 3 In an autoclave, 110 mL of methanol was added to a mixture of compounds 5 and 6 (19.0 g, 0.065 mol), 30 mL of acetic acid was added, 1.5 g of palladium hydroxide was added,After the introduction of hydrogen, after 12 at atmospheric pressure for 24 hours, after the reaction,The solid was filtered off and most of the methanol in the filtrate was evaporated under reduced pressure. 130 mL of 1 mL sodium hydroxide solution was added and the mixture was stirred for 20 minutes.The mixture was extracted twice with ethyl acetate (2 * 100 mL), the organic phase was washed once with saturated citric acid (100 mL) and the organic phase was washed with anhydrous sodium sulfateDrying, the organic phase pressure steaming to give a pale yellow solid 9.3g.
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