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[ CAS No. 212779-19-6 ] {[proInfo.proName]}

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Chemical Structure| 212779-19-6
Chemical Structure| 212779-19-6
Structure of 212779-19-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 212779-19-6 ]

CAS No. :212779-19-6 MDL No. :MFCD01630856
Formula : C6H4BCl3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OPBCCRZCYTUJMS-UHFFFAOYSA-N
M.W : 225.27 Pubchem ID :5106508
Synonyms :

Calculated chemistry of [ 212779-19-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.3
TPSA : 40.46 ?2

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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.127 mg/ml ; 0.000565 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.138 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.162 mg/ml ; 0.000718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 212779-19-6 ]

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

Application In Synthesis of [ 212779-19-6 ]

* 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 [ 212779-19-6 ]
  • Downstream synthetic route of [ 212779-19-6 ]

[ 212779-19-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 74-96-4 ]
  • [ 121-43-7 ]
  • [ 81067-38-1 ]
  • [ 212779-19-6 ]
YieldReaction ConditionsOperation in experiment
61% With magnesium In hydrogenchloride 2.
2,3,5-Trichlorobenzeneboronic Acid
A solution of 2,3,5-trichlorobromobenzene (8.60 g, 0.033 mole) in dry ether (33 ml) and bromoethane (4.73 ml, 7.31 g, 0.067 mole) was added dropwise to a suspension of magnesium turnings (2.809, 0.12 mole) in dry ether (21.50 ml) at room temperature.
The mixture was refluxed for 0.50 hr and cooled to room temperature.
The mixture was then added dropwise under nitrogen to a solution of trimethylborate (5.16 ml, 5.16 g, 0.05 mole) in dry ether (8.60 ml) maintaining the temperature below -60° C.
This was warmed to room temperature overnight, then cooled in an ice-bath and treated with 2M hydrochloric acid (10 ml).
The ether layer was separated, washed with water (2*20 ml), dried over anhydrous magnesium sulphate, filtered and the filtrate evaporated in vacuo.
The residue was triturated with 40-60° C. petroleum ether, filtered and dried in vacuo.
Yield 4.57 g (61percent), M.p. 257-260° C.
Reference: [1] Patent: US6255307, 2001, B1,
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