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[ CAS No. 175883-63-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 175883-63-3
Chemical Structure| 175883-63-3
Structure of 175883-63-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 175883-63-3 ]

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Product Details of [ 175883-63-3 ]

CAS No. :175883-63-3 MDL No. :MFCD04039010
Formula : C7H8BClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YTJUYWRCAZWVSX-UHFFFAOYSA-N
M.W : 170.40 Pubchem ID :3854610
Synonyms :
Chemical Name :3-Chloro-4-methylphenylboronic Acid

Calculated chemistry of [ 175883-63-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.24
TPSA : 40.46 ?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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.709 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.875 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.882 mg/ml ; 0.00518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 175883-63-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 175883-63-3 ]

* 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 [ 175883-63-3 ]

[ 175883-63-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 175883-63-3 ]
  • [ 56844-12-3 ]
  • 4-chloro-6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidine [ No CAS ]
  • 2
  • [ 175883-63-3 ]
  • [ 56844-40-7 ]
  • 6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ No CAS ]
  • 3
  • [ 6358-77-6 ]
  • [ 175883-63-3 ]
  • 3'-chloro-4-methoxy-4'-methyl-[1,1-biphenyl]-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.0% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; sodium carbonate; In 1,4-dioxane; water; at 80℃; for 1.5h;Inert atmosphere; A 50-mL round-bottom flask was charged with 5-bromo-2-methoxy aniline(Alfa Aesar, 1.00 g, 4.95 mmol), 3-chloro-4-methylphenylboronic acid (Acros, 1.69 g, 9.90 mmol), 1,1 '-bis(diphenylphosphino)ferrocene palladium(II)dichloride dichloromethane adduct (0.81 g, 0.99 mmol), and purged with nitrogen. 1,4-Dioxane (37.1 ml) and an aqueous sodium carbonate solution (1.9 M, 12.4 mL) were introduced and the reaction mixture was warmed to 80 °C. After 90 min, the reaction mixture was allowed to cool to ambient temperature and diluted with aqueous HCI solution (1.0 M, 25 mL) and EtOAc (25 mL). The layers were separated and the aqueous layer extracted with additional EtOAc (2 x 25 mL). The combined organic layers were washed with brine (50 mL), dried over anhydrous magnesium sulfate, filtered, concentrated under reduced pressure and purified by flash column chromatography (100-g silica gel Biotage column, eluent: gradient, 0 to 40percent EtOAc in heptane with DCM as a 5percent additive) to afford 3'-chloro-4-methoxy-4'-methyl-[l,l'-bipheny 1]-3-amine (1.03 g, 4.16 mmol, 84.0 percent yield) as a tan solid.
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