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[ CAS No. 4887-88-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4887-88-1
Chemical Structure| 4887-88-1
Structure of 4887-88-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4887-88-1 ]

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Product Details of [ 4887-88-1 ]

CAS No. :4887-88-1 MDL No. :MFCD00160001
Formula : C7H5BrN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GEDVWGDBMPJNEV-UHFFFAOYSA-N
M.W : 197.03 Pubchem ID :785299
Synonyms :

Calculated chemistry of [ 4887-88-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.79
TPSA : 28.68 ?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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0982 mg/ml ; 0.000498 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.352 mg/ml ; 0.00179 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0337 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 4887-88-1 ]

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 [ 4887-88-1 ]

* 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 [ 4887-88-1 ]

[ 4887-88-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 50533-97-6 ]
  • [ 76513-69-4 ]
  • [ 118289-17-1 ]
  • [ 4887-88-1 ]
  • [ 1254163-17-1 ]
  • [ 1254163-18-2 ]
YieldReaction ConditionsOperation in experiment
Example 102 (method 2) (Synthetic Intermediate)(2-Bromo-pyridin-4-yl)-[5-(4-dimethylamino-piperidin-1-yl)-1-(2-trimethylsilanyl- ethoxymethyl)-1 H-benzoimidazol-2-yl]-methanone (as a mixture with the 6- regioisomer). Starting with Example 25, Step 1 was performed by following procedures describe for Example 42. Step 2 and Step 3 were performed by following procedures describe for Example 48.
  • 2
  • [ 50533-97-6 ]
  • [ 76513-69-4 ]
  • [ 118289-17-1 ]
  • [ 4887-88-1 ]
  • [ 1254183-99-7 ]
  • [ 1254163-20-6 ]
YieldReaction ConditionsOperation in experiment
Example 102 (method 2) (Synthetic Intermediate)(2-Bromo-pyridin-4-yl)-[5-(4-dimethylamino-piperidin-1-yl)-1-(2-trimethylsilanyl- ethoxymethyl)-1 H-benzoimidazol-2-yl]-methanone (as a mixture with the 6- regioisomer). Starting with Example 25, Step 1 was performed by following procedures describe for Example 42. Step 2 and Step 3 were performed by following procedures describe for Example 48.
  • 3
  • [ 721-04-0 ]
  • [ 1575-37-7 ]
  • [ 1741-50-0 ]
  • [ 4887-88-1 ]
  • [ 108-95-2 ]
YieldReaction ConditionsOperation in experiment
With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 2-methoxy-ethanol; at 120℃; for 24.0h;Sealed tube; Put 0.1mmol oxidized lignin model substrate 1 in a 10mL pressure tube, add 0.01mmol HNO3, 1mL DMSO and 0.2mmol o-phenylenediamine 2,After tightening the cap, heat the resulting reaction solution (the concentration of oxidized lignin in the reaction solution is 0.1 mmol/mL) in an oil bath at 100C for 12 hours,The decomposition reaction is carried out. After the reaction is completed, the obtained product is taken out and the solvent is drained and separated by a column to obtain two nitrogen-containing heterocyclic products.
  • 4
  • 1-phenyl-3-hydroxy-2-phenoxy propan-1-one [ No CAS ]
  • [ 1575-37-7 ]
  • [ 1741-50-0 ]
  • [ 4887-88-1 ]
  • [ 108-95-2 ]
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