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[ CAS No. 1056454-88-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1056454-88-6
Chemical Structure| 1056454-88-6
Chemical Structure| 1056454-88-6
Structure of 1056454-88-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1056454-88-6 ]

CAS No. :1056454-88-6 MDL No. :MFCD13195464
Formula : C8H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :MNLUEMZAOJCLTR-UHFFFAOYSA-N
M.W :230.49 Pubchem ID :53415558
Synonyms :

Calculated chemistry of [ 1056454-88-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.67
TPSA : 23.79 Ų

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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0849 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.201 mg/ml ; 0.000871 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.00997 mg/ml ; 0.0000433 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1056454-88-6 ]

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

Application In Synthesis of [ 1056454-88-6 ]

* 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.

  • Downstream synthetic route of [ 1056454-88-6 ]

[ 1056454-88-6 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 762292-63-7 ]
  • [ 143-33-9 ]
  • [ 1056454-88-6 ]
YieldReaction ConditionsOperation in experiment
In ethanol Heating / reflux; 5.2 Step 2-Preparation of (3-bromo-5-chloro-phenyl)-acetonitrile (17) To a solution of 1-bromo-3-bromomethyl-5-chloro-benzene (16, 2.55 g, 0.00897 mol) in 50 mL of ethanol, sodium cyanide (570 mg, 0.012 mol) was added and the reaction mixture was refluxed overnight. The reaction mixture was concentrated, then diluted with water and the aqueous phase was extracted 2* with ether. The pooled organic phase was dried with sodium sulfate and concentrated in vacuo. The crude material was chromatographed on silica gel using 5% ethyl acetate in hexanes.
  • 2
  • [ 1056454-88-6 ]
  • [ 202001-01-2 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid; acetic acid In water Heating / reflux; 5.3 Step 3-Preparation of (3-bromo-5-chloro-phenyl)-acetic acid (18) To (3-bromo-5-chloro-phenyl)-acetonitrile (17, 700 mg, 0.003 mol), 700 mL of sulfuric acid, 700 mL of acetic acid, and 700 mL of water were added. The mixture was heated to reflux overnight. After the mixture cooled to ambient conditions, ethyl acetate and water were added. The phases were separated, and the organic phase was dried with sodium sulfate and the solvent evaporated. 1H NMR consistent with compound structure. Calculated molecular weight=249.49, MS(ESI) [M-H+]-=248.9.
  • 3
  • [ 1056454-88-6 ]
  • 1-(3-bromo-5-chlorophenyl)cyclobutanecarboximidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium hydroxide / dimethyl sulfoxide / 2 h / 15 - 20 °C 2.1: hydrogenchloride / ethanol / 20 °C 2.2: 20 °C
  • 4
  • [ 1056454-88-6 ]
  • 1-(5-chloro-1,1′-biphenyl)-3-yl-cyclobutane-1-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium hydroxide / dimethyl sulfoxide / 2 h / 15 - 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / toluene; water; ethanol / 1.17 h / 90 °C / Inert atmosphere; Microwave irradiation
  • 5
  • [ 1056454-88-6 ]
  • 1-(5-chloro-[1,1′-biphenyl]-3-yl)cyclobutane-1-carboximidamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium hydroxide / dimethyl sulfoxide / 2 h / 15 - 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / toluene; water; ethanol / 1.17 h / 90 °C / Inert atmosphere; Microwave irradiation 3: ammonium chloride; trimethylaluminum / toluene / 5 h / Reflux
  • 6
  • [ 1056454-88-6 ]
  • 1-(5-chloro-[1,1′-biphenyl]-3-yl)cyclobutane-1-carboximidamide hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: potassium hydroxide / dimethyl sulfoxide / 2 h / 15 - 20 °C 2: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate / toluene; water; ethanol / 1.17 h / 90 °C / Inert atmosphere; Microwave irradiation 3: ammonium chloride; trimethylaluminum / toluene / 5 h / Reflux 4: hydrogenchloride / water
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