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[ CAS No. 256652-04-7 ] {[proInfo.proName]}

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Chemical Structure| 256652-04-7
Chemical Structure| 256652-04-7
Structure of 256652-04-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 256652-04-7 ]

CAS No. :256652-04-7 MDL No. :MFCD05663868
Formula : C16H19BO2 Boiling Point : -
Linear Structure Formula :C10H7BO2C2(CH3)4 InChI Key :SPPZBAGKKBHZRW-UHFFFAOYSA-N
M.W : 254.13 Pubchem ID :10753409
Synonyms :

Calculated chemistry of [ 256652-04-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.42
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0111 mg/ml ; 0.0000437 mol/l
Class : Moderately soluble
Log S (Ali) : -4.26
Solubility : 0.0141 mg/ml ; 0.0000555 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000536 mg/ml ; 0.00000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.11

Safety of [ 256652-04-7 ]

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

Application In Synthesis of [ 256652-04-7 ]

* 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 [ 256652-04-7 ]

[ 256652-04-7 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 3857-83-8 ]
  • [ 25015-63-8 ]
  • [ 256652-04-7 ]
  • 2
  • [ 91-58-7 ]
  • [ 73183-34-3 ]
  • [ 256652-04-7 ]
YieldReaction ConditionsOperation in experiment
82% With (2,2,2-trifluoroethoxy)trimethylsilane; cesium fluoride; dichlorobis(trimethylphosphine)nickel; In tetrahydrofuran; at 100℃; for 2h;Inert atmosphere; Sealed tube; Under an argon atmosphere,2.8 mg (0.01 mmol) of dichlorobis (trimethylphosphine) nickel,81.5 mg (0.5 mmol) of 2-chloronaphthalene,152 mg (1.0 mmol) of cesium fluoride,140 mg (0.55 mmol) of 4,4,5,5,4 ', 4', 5 ', 5'-octamethyl-2,2'-bi (1,3,2-dioxaborolanyl)180 mg (1.05 mmol) of trimethyl (2,2,2-trifluoroethoxy) silane and 0.5 mL of tetrahydrofuran were added and sealed,Followed by stirring at 100 C. for 2 hours.After the reaction vessel was cooled to room temperature, 1 mL of a saturated aqueous solution of ammonium chloride was added, and the mixture was extracted three times with 8 mL of ethyl acetate, and the obtained organic phases were combined.The solvent was distilled off under reduced pressure, and the residue was purified using silica gel column chromatography (hexane: chloroform: ethyl acetate = 16: 4: 0 to 16: 4: 1)104 mg (white solid, yield 82%) of 2- (2-naphthyl) -4,4,5,5-tetramethyl-1,3,2-dioxaborolane was obtained
  • 3
  • [ 612-55-5 ]
  • [ 25015-63-8 ]
  • [ 256652-04-7 ]
  • 5
  • [ 3857-83-8 ]
  • [ 256652-04-7 ]
  • [ 612-78-2 ]
  • 6
  • [ 3857-83-8 ]
  • 4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
  • [ 256652-04-7 ]
  • 7
  • [ 25240-59-9 ]
  • [ 3857-83-8 ]
  • [ 256652-04-7 ]
  • 8
  • [ 256652-04-7 ]
  • [ 580-13-2 ]
  • 10
  • [ 75-09-2 ]
  • [ 108-24-7 ]
  • [ 256652-04-7 ]
  • [ 867182-11-4 ]
  • 11
  • 6-bromo-6'-[(R)-2,2'-dimethoxy-1,1'-binaphthyl-6-]-2,2'-bipyridine [ No CAS ]
  • [ 256652-04-7 ]
  • 6-[(R)-2,2'-dimethoxy-1,1'-binaphthyl-6-]-6'-(2-naphthyl)-2,2'-bipyridine [ No CAS ]
  • 12
  • [ 91-20-3 ]
  • [ 73183-34-3 ]
  • 4,4,5,5-tetramethyl-2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-7-yl)-1,3,2-dioxaborolane [ No CAS ]
  • 4,4,5,5-tetramethyl-2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-6-yl)-1,3,2-dioxaborolane [ No CAS ]
  • [ 256652-04-7 ]
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