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[ CAS No. 31250-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 31250-80-3
Chemical Structure| 31250-80-3
Structure of 31250-80-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 31250-80-3 ]

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Product Citations

Product Details of [ 31250-80-3 ]

CAS No. :31250-80-3 MDL No. :MFCD03411958
Formula : C10H7Br3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DPVXZXBHQWNJDP-UHFFFAOYSA-N
M.W : 394.89 Pubchem ID :2773241
Synonyms :

Calculated chemistry of [ 31250-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.08
TPSA : 17.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 4.68
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.65
Solubility : 0.000889 mg/ml ; 0.00000225 mol/l
Class : Moderately soluble
Log S (Ali) : -4.78
Solubility : 0.00653 mg/ml ; 0.0000165 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.81
Solubility : 0.000606 mg/ml ; 0.00000153 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.93

Safety of [ 31250-80-3 ]

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:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 31250-80-3 ]

* 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 [ 31250-80-3 ]

[ 31250-80-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 31250-80-3 ]
  • [ 106848-38-8 ]
  • 2
  • [ 31250-80-3 ]
  • [ 106848-38-8 ]
  • [ 101853-78-5 ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium tetrahydroborate; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at 25℃; for 2h;Inert atmosphere; General procedure: PdCl2(dppf), PdCl2(tbpf) and (A.caPhos)PdCl2. A mixture of the halogenated heterocycle (0.66 mmol) in anhydrous THF (13.2 mL) was degassed by bubbling argon for few minutes. Then, PdCl2(dppf) (27.0 mg, 0.033 mmol, 5.0 mol%), TMEDA (0.130 g, 1.12 mmol, 1.7 equiv) and finally NaBH4 (42.4 mg, 1.12 mmol, 1.7 equiv) were introduced in sequence. The mixture was stirred at room temperature under argon for the proper time and then worked up as described above.
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