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[ CAS No. 13631-21-5 ] {[proInfo.proName]}

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Chemical Structure| 13631-21-5
Chemical Structure| 13631-21-5
Structure of 13631-21-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13631-21-5 ]

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Product Details of [ 13631-21-5 ]

CAS No. :13631-21-5 MDL No. :MFCD00070744
Formula : C6H4BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :FQEYHIPPYOSPLF-UHFFFAOYSA-N
M.W : 207.45 Pubchem ID :7018182
Synonyms :

Calculated chemistry of [ 13631-21-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.18
TPSA : 20.23 ?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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.058 mg/ml ; 0.000279 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.143 mg/ml ; 0.000689 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.105 mg/ml ; 0.000506 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 13631-21-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13631-21-5 ]

* 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 [ 13631-21-5 ]

[ 13631-21-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 108-43-0 ]
  • [ 40979-03-1 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • [ 855836-62-3 ]
  • 2
  • [ 108-43-0 ]
  • [ 89284-48-0 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • [ 855836-62-3 ]
  • 3
  • [ 108-43-0 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • [ 855836-62-3 ]
  • 4
  • [ 108-43-0 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • 5
  • [ 108-43-0 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • [ 855839-02-0 ]
  • 6
  • [ 108-43-0 ]
  • [ 89284-48-0 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • [ 855839-02-0 ]
  • 7
  • [ 108-43-0 ]
  • [ 40979-03-1 ]
  • [ 13659-23-9 ]
  • [ 13631-21-5 ]
  • [ 855839-02-0 ]
  • 8
  • [ 1166829-70-4 ]
  • [ 13631-21-5 ]
  • [ 1166829-95-3 ]
  • 9
  • [ 2895-21-8 ]
  • [ 13631-21-5 ]
  • 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-isopropylacetamide [ No CAS ]
  • 10
  • [ 2895-21-8 ]
  • [ 13631-21-5 ]
  • 2-(4-bromo-3-chloro-phenoxy)-N-isopropylacetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With potassium carbonate; In acetone;Reflux; A mixture of 4-bromo-3-chloro-phenol (5 g, 24.1mmol), <strong>[2895-21-8]2-chloro-N-isopropylacetamide</strong> (4.25 g, 31.3 mmol), potassium carbonate (33.3 g, 241 mmol) in acetone (100 mL) was stirred at reflux overnight. The reaction mixture was filtered and the filtrate was concentrated under reduced pressure. The residue was purified by silica column chromatography eluting with 15-50% EtOAc in Pet. Ether to afford 2-(4-bromo-3-chloro-phenoxy)-N-isopropylacetamide (6.9 g, 21.4 mmol, 89% yield) as a white solid. LC-MS (ES+, Method F): 2.31 min, m/z 306.0 [M+H]+
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