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CAS No. : | 1807017-39-5 | MDL No. : | MFCD27937928 |
Formula : | C6H2BrClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LBAHFQLANUWCPI-UHFFFAOYSA-N |
M.W : | 217.45 | Pubchem ID : | 118833414 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.66 |
TPSA : | 36.68 Ų |
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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 2.22 |
Log Po/w (WLOGP) : | 2.37 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 2.65 |
Consensus Log Po/w : | 2.0 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.03 |
Solubility : | 0.203 mg/ml ; 0.000932 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.63 |
Solubility : | 0.515 mg/ml ; 0.00237 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.59 |
Solubility : | 0.0564 mg/ml ; 0.000259 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H312-H332 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: lithium chloride; 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex / tetrahydrofuran / 2 h / 0 °C / Inert atmosphere; Schlenk technique 2: iron(II) chloride / tetrahydrofuran / 16 h / -20 - 25 °C / Inert atmosphere; Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex; lithium chloride In tetrahydrofuran at 0℃; for 2h; Inert atmosphere; Schlenk technique; | Typical procedure 3 (TP3): Directed manganation of functionalized aromatics and heteroaromaticsusing (TMP)2Mn·2MgCl2·4LiCl3 General procedure: In a dry argon-flushed 25 mL Schlenk-flask, equipped with a magnetic stirring bar and a septum, thecorresponding starting material (2 mmol) was dissolved in THF (2 mL). This solution was cooled to the giventemperature, then (TMP)2Mn·2MgCl2·4LiCl (0.5 M in THF, 4.8 mL, 2.4 mmol) was added dropwise and stirred atthis temperature for the indicated time. |
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