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[ CAS No. 913835-63-9 ] {[proInfo.proName]}

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Chemical Structure| 913835-63-9
Chemical Structure| 913835-63-9
Structure of 913835-63-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 913835-63-9 ]

CAS No. :913835-63-9 MDL No. :MFCD06739225
Formula : C7H7BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IPJIKGJKMCILGV-UHFFFAOYSA-N
M.W : 161.95 Pubchem ID :44119340
Synonyms :

Calculated chemistry of [ 913835-63-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.02
TPSA : 57.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : -0.99
Log Po/w (MLOGP) : -1.02
Log Po/w (SILICOS-IT) : -1.66
Consensus Log Po/w : -0.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.76
Solubility : 2.85 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.62 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.97
Solubility : 17.5 mg/ml ; 0.108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 913835-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 913835-63-9 ]

* 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 [ 913835-63-9 ]
  • Downstream synthetic route of [ 913835-63-9 ]

[ 913835-63-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 913835-63-9 ]
  • [ 84725-13-3 ]
  • [ 106730-54-5 ]
YieldReaction ConditionsOperation in experiment
71.7% With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In toluene at 90 - 100℃; for 24 h; Inert atmosphere 13.3 g of compound iii (0.062 mol), 12.1 g of compound vi (0.075 mol), 4.5 g of bis(triphenylphosphine)palladium(II) chloride (0.006 mol), 1.0 mol/L potassium carbonate solution 64ml in argon under the protection of added to 133ml toluene, heated to 90 ~ 100 , incubation reaction 24h. The reaction mixture was poured into 200 ml of purified water, extracted with 70 ml of ethyl acetate three times, twice with 100 ml of saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give a pale gray solid which was beaten with petroleum ether for 1 hour to give an off-white solid, i.e., Oprinon (compound ii), and weighed 11.2 g in a yield of 71.7percent.
Reference: [1] Patent: CN106349246, 2017, A, . Location in patent: Paragraph 0023; 0028; 0029
  • 2
  • [ 6188-23-4 ]
  • [ 73183-34-3 ]
  • [ 913835-63-9 ]
YieldReaction ConditionsOperation in experiment
72% With tris-(dibenzylideneacetone)dipalladium(0); sodium acetate; tricyclohexylphosphine In 1,4-dioxane at 115 - 120℃; for 24 h; 20.0 g of compound vii (0.102 mol), 38.7 g of bis(pinacolato)diboron (0.152 mol), 2.85 g of tricyclohexyl phosphine (0.010 mol), 4.65 g of tris(dibenzylideneacetone)dipalladium (0.005 mol) and 25.0 sodium acetate were added to 200ml 1,4-dioxane, heated to 115 ~ 120 , incubation reaction 24h, cooling to room temperature, adding purified water 200ml. Extracted twice with 200 ml of ethyl acetate, dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give a reddish brown solid. The solid was added to 30 ml of t-butyl methyl ether, stirred for 2 h. A yellowish solid, i.e. 9-azoindole-5-boronic acid (compound vi), was filtered off and weighed 11.8 g in a yield of 72.0percent.
Reference: [1] Patent: CN106349246, 2017, A, . Location in patent: Paragraph 0023; 0026; 27
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