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[ CAS No. 45762-41-2 ] {[proInfo.proName]}

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Chemical Structure| 45762-41-2
Chemical Structure| 45762-41-2
Structure of 45762-41-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 45762-41-2 ]

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Product Details of [ 45762-41-2 ]

CAS No. :45762-41-2 MDL No. :MFCD00041434
Formula : C8H10BrN Boiling Point : -
Linear Structure Formula :- InChI Key :LGOZNQPHTIGMQJ-UHFFFAOYSA-N
M.W : 200.08 Pubchem ID :2801283
Synonyms :

Calculated chemistry of [ 45762-41-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.32
TPSA : 26.02 ?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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.133 mg/ml ; 0.000663 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.235 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0411 mg/ml ; 0.000206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 45762-41-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 45762-41-2 ]

* 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 [ 45762-41-2 ]

[ 45762-41-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 45762-41-2 ]
  • [ 175278-30-5 ]
YieldReaction ConditionsOperation in experiment
Step 1: Preparation of 4-bromo-2-ethyl-1-iodobenzene <n="166"/>To a stirred mixture of 4-bromo-2-ethylaniline (80 g, 0.4 mol) in distilled water (400 ml) is added concentrated sulphuric acid (80 ml), followed by brief heating to 60 0C for 1 hour until dissolution is complete. The mixture is allowed to cool to room temperature then further cooled to approximately 0 0C in an ice/salt bath. To this slurry is added an aqueous solution of sodium nitrite (28 g, 0.4 mol) in distilled water (140 ml) dropwise over 15 minutes, maintaining the temperature below 5 0C, followed by additional stirring for 30 minutes. The reaction mixture is allowed to come to room temperature and then a solution of aqueous potassium iodide (199 g, 1.2 mol) in distilled water (200 ml) is added dropwise at room temperature. After the addition is complete the solution is briefly heated to 80 0C then allowed to cool to room temperature again. The reaction mixture is extracted with ethyl acetate (1000 ml x 3) and the organic phase is washed with 1M aqueous hydrochloric acid (500 ml) and aqueous sodium thiosulfate (2 x 250 ml). The organic phase is dried over anhydrous sodium sulphate, filtered and the filtrate is concentrated under reduced pressure. The residue is purified by column chromatography on silica gel to give 4-bromo-2-ethyl-1-iodobenzene (84.6 g) as an orange liquid.
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