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[ CAS No. 1193389-40-0 ] {[proInfo.proName]}

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Chemical Structure| 1193389-40-0
Chemical Structure| 1193389-40-0
Structure of 1193389-40-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1193389-40-0 ]

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Product Details of [ 1193389-40-0 ]

CAS No. :1193389-40-0 MDL No. :MFCD09864775
Formula : C10H13BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :MBVNGJIDWFRMRW-UHFFFAOYSA-N
M.W : 262.57 Pubchem ID :45480509
Synonyms :

Calculated chemistry of [ 1193389-40-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.97
TPSA : 26.02 ?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 : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0638 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.174 mg/ml ; 0.000661 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0266 mg/ml ; 0.000101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.5

Safety of [ 1193389-40-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1193389-40-0 ]

* 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 [ 1193389-40-0 ]

[ 1193389-40-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1032350-05-2 ]
  • [ 1193389-40-0 ]
YieldReaction ConditionsOperation in experiment
39.6%
Stage #1: With sodium hypochlorite; sodium hydroxide In water; butan-1-ol at 20℃; for 18 h;
Stage #2: With hydrogenchloride In 1,4-dioxane; ethyl acetate
In step 2 Manufactured 1-(4-Bromophenyl)cyclobutane-1-carboxamide (8.120 g, 31.952 mmol), sodium hypochlorite (11.00percent solution, 25.101 mL, 44.733 mmol), sodium hydroxide (3.00 M solution in water, 29.822 mL, 89.466 mmol) was dissolved in 1-butanol (50 mL) at room temperature and stirred at the same temperature for 18 hours. The reaction mixture was poured into water and extracted with ethyl acetate. The organic layer was washed with a saturated aqueous sodium chloride solution, and water was removed with anhydrous magnesium sulfate, followed by filtration and concentration under reduced pressure. The concentrate was dissolved in ethyl acetate, and hydrochloric acid (4.00 M solution in 1,4-dioxane, 11.982 mL, 47.928 mmol) was added and stirred. The precipitated solid was filtered, washed with ethyl acetate and dried to give the title compound (3.320 g, 39.6 percent) Was obtained in the form of a white solid.
Reference: [1] Patent: KR2017/43091, 2017, A, . Location in patent: Paragraph 1332; 1339-11341
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