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[ CAS No. 51751-44-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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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+
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Chemical Structure| 51751-44-1
Chemical Structure| 51751-44-1
Structure of 51751-44-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 51751-44-1 ]

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Product Citations

Product Details of [ 51751-44-1 ]

CAS No. :51751-44-1 MDL No. :MFCD00114806
Formula : C8H4Br2S2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KBRZCEVRNLKHAZ-UHFFFAOYSA-N
M.W : 324.06 Pubchem ID :819087
Synonyms :

Calculated chemistry of [ 51751-44-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.03
TPSA : 56.48 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 5.0
Log Po/w (MLOGP) : 3.82
Log Po/w (SILICOS-IT) : 6.22
Consensus Log Po/w : 4.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.15
Solubility : 0.00231 mg/ml ; 0.00000713 mol/l
Class : Moderately soluble
Log S (Ali) : -5.26
Solubility : 0.00177 mg/ml ; 0.00000547 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.13
Solubility : 0.00238 mg/ml ; 0.00000735 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 51751-44-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P280-P301+P310+P330-P305+P351+P338+P310-P405-P501 UN#:2811
Hazard Statements:H301-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 51751-44-1 ]

* 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 [ 51751-44-1 ]

[ 51751-44-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 51751-44-1 ]
  • [ 79-44-7 ]
  • [ 25796-77-4 ]
YieldReaction ConditionsOperation in experiment
75.1% 30 g of diethyl ether was added to a 250 mL three-necked flask.Nitrogen protection,Cool down to -70 ° C in a low temperature bath with stirring.Add 20mL (0.05mol, 2.5mol/L)a n-hexane solution of n-butyllithium,Then add 6.28 g (0.02 mol)30 g of diethyl ether solution of Intermediate 1,After the addition is completed,Continue to stir for 1 hour.2.58 g (0.024 mol) of N,N-dimethylformyl chloride was added dropwise.Stirring was continued for 3 hours and then the temperature was raised to 0 °C.The reaction was quenched by the addition of 20 g of water.Layered, extracted with ethyl acetate,Desolvent under reduced pressure,Get a yellow oil,Petroleum ether:Ethyl acetate = 20:1 (volume ratio) is the eluent,Column chromatography separation,Obtained 2.88 g of a pale yellow liquid.The yield was 75.1percent.
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