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[ CAS No. 402718-29-0 ] {[proInfo.proName]}

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Chemical Structure| 402718-29-0
Chemical Structure| 402718-29-0
Structure of 402718-29-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 402718-29-0 ]

CAS No. :402718-29-0 MDL No. :MFCD07780755
Formula : C12H15BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BOIKCRIMIQAFQJ-UHFFFAOYSA-N
M.W : 230.07 Pubchem ID :16414216
Synonyms :

Calculated chemistry of [ 402718-29-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.43
TPSA : 55.14 Ų

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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.827 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 1.08 mg/ml ; 0.0047 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.044 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 402718-29-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 402718-29-0 ]

* 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 [ 402718-29-0 ]
  • Downstream synthetic route of [ 402718-29-0 ]

[ 402718-29-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 402718-29-0 ]
  • [ 152803-24-2 ]
YieldReaction ConditionsOperation in experiment
85% With hydrazine hydrate; caesium carbonate In water at 120℃; for 16 h; 25 mL of the reaction flask was added hydrazine hydrate (0.25 mmol)5-Cyano-pyridine-3-boronic acid pinacol ester (0.5mmol),Cesium carbonate (1.0 mmol),Water (2.5 mmol)And polyethylene glycol-2000 (2.0 g).The reaction mixture was reacted at 120 ° C until the reaction was complete.The reaction mixture was cooled to room temperature,The product was isolated by column chromatography after evaporation of the solvent under reduced pressure,Yield 85percent.
Reference: [1] Patent: CN103936538, 2017, B, . Location in patent: Paragraph 0073; 0081; 0082
  • 2
  • [ 35590-37-5 ]
  • [ 73183-34-3 ]
  • [ 402718-29-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 13, p. 5473 - 5494
[2] Patent: US2007/78133, 2007, A1, . Location in patent: Page/Page column 29
[3] Patent: WO2013/43521, 2013, A1, . Location in patent: Page/Page column 38
[4] Patent: WO2014/32498, 2014, A1, . Location in patent: Page/Page column 17
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