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[ CAS No. 1426254-96-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1426254-96-7
Chemical Structure| 1426254-96-7
Chemical Structure| 1426254-96-7
Structure of 1426254-96-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1426254-96-7 ]

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Product Citations

Product Details of [ 1426254-96-7 ]

CAS No. :1426254-96-7 MDL No. :MFCD28129195
Formula : C7H5BrClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :BAJFALUEJVZOCI-UHFFFAOYSA-N
M.W : 246.49 Pubchem ID :129321393
Synonyms :

Calculated chemistry of [ 1426254-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.5
TPSA : 30.71 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.114 mg/ml ; 0.000463 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.743 mg/ml ; 0.00302 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0657 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1426254-96-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1426254-96-7 ]

* 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 [ 1426254-96-7 ]

[ 1426254-96-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1351813-70-1 ]
  • [ 74-88-4 ]
  • [ 1426254-96-7 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In N,N-dimethyl-formamide at 0℃; for 0.5h; Preparation of 7-bromo-5-chloro-l-methyl-lH-pyrazolo[4,3-b] pyridine To a mixture of 7-bromo-5-chloro-lH-pyrazolo[4,3-b]pyridine (prepared as described in Jpn. Kokai Tokkyo Koho, 2011246389) (5.30 g, 22.8 mmol) and Cs2C03 (14.86 g, 45.60 mmol) in DMF (50 mL) was added Mel (7.20 g, 50.73 mmol) dropwise with stirring at 0°C.The mixture was stirred at 0°C for 0.5 hours. Water was added. The mixture was extracted with ethyl acetate. The organic phase was washed with brine, dried over Na2S04 and concentrated in vacuo. The crude material was purified via flash chromatography on silica gel (etyl acetate/petroleum ether) to afford the title compound.
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Related Functional Groups of
[ 1426254-96-7 ]

Bromides

Chemical Structure| 1351813-70-1

[ 1351813-70-1 ]

7-Bromo-5-chloro-1H-pyrazolo[4,3-b]pyridine

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