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[ CAS No. 39989-43-0 ] {[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| 39989-43-0
Chemical Structure| 39989-43-0
Structure of 39989-43-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39989-43-0 ]

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Product Citations

Product Details of [ 39989-43-0 ]

CAS No. :39989-43-0 MDL No. :MFCD00052681
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :ICIJWOWQUHHETJ-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :457602
Synonyms :

Calculated chemistry of [ 39989-43-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 26.02 ?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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.187 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.256 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0375 mg/ml ; 0.000213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 39989-43-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 39989-43-0 ]

* 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 [ 39989-43-0 ]

[ 39989-43-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1185653-90-0 ]
  • [ 39989-43-0 ]
  • [ 125238-99-5 ]
  • [ 1185653-93-3 ]
YieldReaction ConditionsOperation in experiment
22% Example 28 - Synthesis of Compound 24 (S)-9-fluorenylmethyl 10-(3,5-dichlorobenzyl)- 2,2-dimethyl-4,9,13,16-tetraoxo-3,17-dioxa-5,10,15-triazaiscos-19-en-8-ylcarbamate24(lSr)-9-fluorenylmethyl 10-(3,5-dichlorobenzyl)-2,2-dimethyl- 4,9,13,16-tetraoxo-3,17-dioxa-5,10,15-triazaiscos-19-en-8- ylcarbamateTo 3,5-dichlorobenzylamine (0.49 g, 2.8 mmol) in DCM (5 ml_) was added the alpha,beta- unsaturated ketone 23 (2.12 mmol) in DCM (10 ml_). After stirring at room temperature for 15 mins, Fmoc-diaminobutyric acid(Boc)-OH (1.35 g, 3.1 mmol) and DIC (0.5 ml_, 3.2 mmol) was added. The reaction was stirred at room temperature overnight. The DCM was removed by rotary evaporation and the residue was subjected to column chromatography on silica gel using petroleum spirit:EtOAc (1 :1 to 0:1 ), providing compound 24 (0.48 g, 22percent).
22% To 3,5-dichlorobenzylamine (0.49 g, 2.8 mmol) in DCM (5 mL) was added the alpha,beta-unsaturated ketone 23 (2.12 mmol) in DCM (10 mL).After stirring at room temperature for 15 mins, Fmoc-diaminobutyric acid(Boc)-OH (1.35 g, 3.1 mmol) and DIC (0.5 mL, 3.2 mmol) was added.The reaction was stirred at room temperature overnight.The DCM was removed by rotary evaporation and the residue was subjected to column chromatography on silica gel using petroleum spirit:EtOAc (1:1 to 0:1), providing compound 24 (0.48 g, 22percent).
  • 2
  • [ 1185653-90-0 ]
  • [ 39989-43-0 ]
  • [ 125238-99-5 ]
  • (S)-9-fluorenylmethyl 10-(3,5-dichlorobenzyl)-2,2-dimethyl-4,9,13,16-tetraoxo-3,17-dioxa-5,10,15-triazaiscos-19-en-8-ylcarbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
22% To 3,5-dichlorobenzylamine (0.49 g, 2.8 mmol) in DCM (5 ml.) was added the alpha,beta- unsaturated ketone 24 (2.12 mmol) in DCM (10 ml_). After stirring at room temperature for 15 mins, Fmoc-diaminobutyric acid(Boc)-OH (1.35 g, 3.1 mmol) and DIC (0.5 ml_, 3.2 mmol) was added. The reaction was stirred at room temperature overnight. The DCM was removed by rotary evaporation and the residue was subjected to column chromatography on silica gel using petroleum spirit:EtOAc (1 :1 to 0:1 ), providing compound 25 (0.48 g, 22percent).
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