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[ CAS No. 50638-46-5 ] {[proInfo.proName]}

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Chemical Structure| 50638-46-5
Chemical Structure| 50638-46-5
Structure of 50638-46-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50638-46-5 ]

CAS No. :50638-46-5 MDL No. :MFCD00070742
Formula : C7H6BrClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SUFFQYRWSRMBQC-UHFFFAOYSA-N
M.W : 221.48 Pubchem ID :2756863
Synonyms :

Calculated chemistry of [ 50638-46-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.64
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0415 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.121 mg/ml ; 0.000546 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0221 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 50638-46-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 50638-46-5 ]

* 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 [ 50638-46-5 ]

[ 50638-46-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5419-55-6 ]
  • [ 50638-46-5 ]
  • [ 219735-99-6 ]
YieldReaction ConditionsOperation in experiment
Reference example 3 2-chloro-4-methoxyboronic acid A solution of 3-chloro-4-bromoanisole (2.14 g) in anhydrous tetrahydrofuran (10 ml) was cooled at -78§C. 1.56 M n-butyl lithium / hexane (6.5 ml) was dropped into the solution, and the mixture was stirred for 30 minutes. Triisopropyl borate (2.3 ml) was dropped into the reaction mixture, and the mixture was stirred for 2 hours at -78§C. A saturated aqueous solution of ammonium chloride was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The organic layer was washed with a saturated aqueous solution of sodium chloride, dried over anhydrous sodium sulfate and concentrated. A obtained solid was washed with t-butyl methyl ether (4 ml), filtered and dried over to give the title compound (681 mg) having the following physical data. TLC: Rf 0.55 (methylene chloride: methanol = 19: 1); NMR (300MHz, CDCl3): delta 7.22 (d, J = 8.4Hz, 1H), 6.93 (d, J = 2.4Hz, 1H), 6.86 (dd, J = 8.4, 2.4Hz, 1H), 3.79 (s, 3H).
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