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CAS No. : | 1040377-07-8 | MDL No. : | MFCD18366437 |
Formula : | C7H9BrN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DUCXLVIAUPCYIC-UHFFFAOYSA-N |
M.W : | 217.06 | Pubchem ID : | 59231683 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.58 |
TPSA : | 27.05 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) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 2.07 |
Log Po/w (XLOGP3) : | 0.88 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 0.96 |
Log Po/w (SILICOS-IT) : | 1.53 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.01 |
Solubility : | 2.12 mg/ml ; 0.00976 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.03 |
Solubility : | 20.1 mg/ml ; 0.0928 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.89 |
Solubility : | 2.81 mg/ml ; 0.0129 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.56 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P270-P301+P312+P330-P501 | UN#: | |
Hazard Statements: | H302 | Packing Group: | |
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 |
---|---|---|
65.6% | Stage #1: With potassium acetate In N,N-dimethyl-formamide for 0.166667 h; Stage #2: at 80℃; |
To a solution of 21c (0.79g, 3.64mmol) and bis(pinacolato)diboron (1.1 Ig, 4.37mmol) in DMF (2OmL), was added KOAc (1.07g, 10.92mmol). The mixture was 25 degassed with N2 and stirred for lOmin, then was added Pd(dppf)Cl2 (89mg, 0.109mmol). The resulting mixture was degassed with N2 and stirred at 800C overnight. After the reaction was complete, DMF was evaporated and the residue was purified by column chromatography (EA:PE=1 : 10) to afford 21d (0.63g, 65.6percent yield). |
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