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[ CAS No. 619-56-7 ] {[proInfo.proName]}

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Chemical Structure| 619-56-7
Chemical Structure| 619-56-7
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Product Details of [ 619-56-7 ]

CAS No. :619-56-7 MDL No. :MFCD00007993
Formula : C7H6ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :BLNVISNJTIRAHF-UHFFFAOYSA-N
M.W : 155.58 Pubchem ID :12084
Synonyms :

Calculated chemistry of [ 619-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.55
TPSA : 43.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.08 mg/ml ; 0.00693 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.34 mg/ml ; 0.00862 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.402 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 619-56-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 619-56-7 ]

* 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.

  • Upstream synthesis route of [ 619-56-7 ]
  • Downstream synthetic route of [ 619-56-7 ]

[ 619-56-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 73183-34-3 ]
  • [ 619-56-7 ]
  • [ 179117-44-3 ]
YieldReaction ConditionsOperation in experiment
75% With (2,2,2-trifluoroethoxy)trimethylsilane; cesium fluoride; dichlorobis(trimethylphosphine)nickel In 1,4-dioxane at 100℃; for 12 h; Inert atmosphere; Sealed tube Under an argon atmosphere,To the reaction vessel, 1.4 mg (0.005 mmol) of dichlorobis (trimethylphosphine) nickel,77.4 mg (0.5 mmol) of 4-chlorobenzamide,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 1,4-dioxane were added and sealed,And the mixture was stirred at 100 ° C. for 12 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 = 4: 1: 0 to 4: 1: 1)92 mg (white solid, yield 75percent) of 4- (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) benzamide was obtained.
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 22, p. 3604 - 3610
[2] Organic Letters, 2011, vol. 13, # 21, p. 5766 - 5769
[3] Patent: JP5699037, 2015, B2, . Location in patent: Paragraph 0091; 0092
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