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[ CAS No. 139962-95-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 139962-95-1
Chemical Structure| 139962-95-1
Structure of 139962-95-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 139962-95-1 ]

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Product Details of [ 139962-95-1 ]

CAS No. :139962-95-1 MDL No. :MFCD01319043
Formula : C8H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZSSNGMFKYFBOAG-UHFFFAOYSA-N
M.W : 179.97 Pubchem ID :2734365
Synonyms :

Calculated chemistry of [ 139962-95-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.15
TPSA : 66.76 ?2

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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : -0.81
Log Po/w (MLOGP) : -0.61
Log Po/w (SILICOS-IT) : -0.58
Consensus Log Po/w : -0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 9.82 mg/ml ; 0.0546 mol/l
Class : Very soluble
Log S (Ali) : -1.22
Solubility : 10.8 mg/ml ; 0.0598 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 7.8 mg/ml ; 0.0434 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 139962-95-1 ]

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 [ 139962-95-1 ]

* 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 [ 139962-95-1 ]

[ 139962-95-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 21906-31-0 ]
  • [ 139962-95-1 ]
  • [ 1005346-87-1 ]
YieldReaction ConditionsOperation in experiment
51% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In ethanol; toluene; at 150℃; for 0.166667h;Microwave irradiation; General procedure: To a thick-well borosilicate glass vial (10 mL) was added phenyl propanone starting materials (0.20 g, 0.94 mmol), 4-methoxy-2-formyl boronic acid (0.20 g, 1.12 mmol), Pd (PPh3)4 (0.043 g, 4mol %), Cs2CO3 ( 0.91 g, 2.82 mmol) and S-Phos (0.022 g, 6 mol%) sequentially in a toluene: ethanol (4 mL:2 mL) mixture. The reaction vial was then sealed and placed in a microwave reactor and irradiated with 60-80 W power at 150 C for 10 min. The reaction mixture was then cooled to room temperature and diluted with excess ethyl acetate. The resulting solution was filtered through celite and concentrated in vacuo. The crude solid was purified by column chromatography (10-15% ethyl acetate/hexane).
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