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[ CAS No. 14847-51-9 ] {[proInfo.proName]}

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Chemical Structure| 14847-51-9
Chemical Structure| 14847-51-9
Structure of 14847-51-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14847-51-9 ]

CAS No. :14847-51-9 MDL No. :MFCD11100989
Formula : C7H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WWGPJMNOBVKDQO-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :228638
Synonyms :

Calculated chemistry of [ 14847-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.13
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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.18 mg/ml ; 0.00096 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.609 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.162 mg/ml ; 0.000865 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 14847-51-9 ]

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 [ 14847-51-9 ]

* 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 [ 14847-51-9 ]

[ 14847-51-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 14847-51-9 ]
  • [ 13321-76-1 ]
  • [ 100477-79-0 ]
  • 2
  • [ 14847-51-9 ]
  • [ 5415-39-4 ]
  • 3
  • [ 2835-98-5 ]
  • [ 14847-51-9 ]
YieldReaction ConditionsOperation in experiment
20% With hydrogen bromide; sodium nitrite;copper(I) bromide; In water; ethyl acetate; A. 2-Bromo-5-methylphenol A solution of sodium nitrite (2.8 g, 41 mmol) in 5 ml water was added rapidly with stirring to an ice-cooled mixture of 6-amino-m-cresol (5.0 g, 41 mmol) and 48% hydrobromic acid (17 ml, 100 mmol). The temperature was kept below 10 C. by addition of ice chips. The diazonium salt solution was then added in portions over a period of 30 min to a boiling mixture of copper(I) bromide (6.4 g, 22 mmol) and 48% hydrobromic acid (5 ml). The resulting mixture was refluxed for an additional 30 min, then was cooled and extracted with ether (2*100 ml). The combined organic extracts were washed with water, dried over magnesium sulfate, and evaporated. The residue was chromatographed on silica gel using 98:2 hexanes/ethyl acetate to afford 233A (1.6 g, 20%) as an oil.
  • 4
  • [ 14847-51-9 ]
  • [ 98-88-4 ]
  • benzoic acid-(2-bromo-5-methyl-phenyl ester) [ No CAS ]
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