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[ CAS No. 100622-34-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100622-34-2
Chemical Structure| 100622-34-2
Structure of 100622-34-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 100622-34-2 ]

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Product Details of [ 100622-34-2 ]

CAS No. :100622-34-2 MDL No. :MFCD03425925
Formula : C14H11BO2 Boiling Point : -
Linear Structure Formula :C14H9B(OH)2 InChI Key :VHHDLIWHHXBLBK-UHFFFAOYSA-N
M.W : 222.05 Pubchem ID :15510213
Synonyms :

Calculated chemistry of [ 100622-34-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.28
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0308 mg/ml ; 0.000139 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0309 mg/ml ; 0.000139 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00501 mg/ml ; 0.0000225 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 100622-34-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100622-34-2 ]

* 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 [ 100622-34-2 ]

[ 100622-34-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 100622-34-2 ]
  • [ 2620-76-0 ]
  • [ 944801-79-0 ]
YieldReaction ConditionsOperation in experiment
73% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 5h;Reflux; Inert atmosphere; In the flask, 9-indoleboronic acid (5 g, 22 mmol) was added.<strong>[2620-76-0]2-(4-bromophenyl)-1-phenyl-1H-benzimidazole</strong> (7.9 g, 22 mmol),Potassium carbonate (6g, 44mmol),Tetrahydrofuran (100mL),Water (50mL),Tetrakistriphenylphosphine palladium (0.5g),Heated under nitrogen for 5 hours,cool down,The crude product was purified by column chromatography to give 7.1 g,The yield was 73%.
  • 2
  • [ 19063-56-0 ]
  • [ 100622-34-2 ]
  • 7-(anthracen-9-yl)-2H-chromen-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; for 48h;Reflux; Intermediate 4-1 (0.300 g, 1.33 mmol), anthracen-10-yl-10-boronic acid (1.60 mmol), and tetrakis(triphenylphosphine)palladium (0) (0.077 g, 0.07 mmol) were added to a 100 mL round-bottom flask, and a mixture of THF and 2 normal (N) K2CO3 aqueous solution (2:1 (v/v)) was added thereto, and the mixed solution was refluxed for 2 days. After completion of the reaction, water was poured into the reaction mixture, and the resulting mixture was cooled. An organic layer extracted therefrom by using CH2Cl2 (100 mL*4 times) was dried with MgSO4, and concentrated. The resulting product thus obtained was purified by silica gel chromatography while increasing the polarity of the eluent from CH2Cl2:n-hexane (at 1:2 (v/v)) to CH2Cl2:n-hexane (at 1:1 (v/v)), thereby obtaining Compound 4 (yellow powder, yield of 28%). 1H NMR (300 MHz, CDCl3) delta: 6.55 ppm (d, J=9.6 Hz, 1H), 7.35-7.41 ppm (m, 3H), 7.46-7.51 ppm (m, 3H), 7.59-7.62 ppm (m, 2H), 7.70 ppm (d, J=7.5 Hz, 1H), 7.88 ppm (d, J=9.6 Hz, 1H), 8.08 ppm (d, J=8.4 Hz, 2H), 8.56 ppm (s, 1H). 13C NMR (126 MHz, CDCl3) delta: 117.00 ppm, 118.31 ppm, 119.79 ppm, 125.43 ppm, 126.12 ppm, 126.17 ppm, 127.68 ppm, 127.93 ppm, 128.69 ppm, 129.96 ppm, 131.40 ppm, 134. 62 ppm, 143.40 ppm, 143.44 ppm, 154.29 ppm, 160.87 ppm.
  • 3
  • [ 1564-64-3 ]
  • [ 100622-34-2 ]
  • [ 1055-23-8 ]
  • 4
  • [ 100622-34-2 ]
  • [ 84539-22-0 ]
  • C22H19N3O [ No CAS ]
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Technical Information

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