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CAS No. : | 900019-52-5 | MDL No. : | MFCD07021337 |
Formula : | C9H10BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WJMQXQGSWCVNHQ-UHFFFAOYSA-N |
M.W : | 244.09 | Pubchem ID : | 7084546 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.79 |
TPSA : | 52.32 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) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 2.28 |
Log Po/w (XLOGP3) : | 2.15 |
Log Po/w (WLOGP) : | 2.13 |
Log Po/w (MLOGP) : | 2.36 |
Log Po/w (SILICOS-IT) : | 2.13 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.92 |
Solubility : | 0.295 mg/ml ; 0.00121 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.88 |
Solubility : | 0.321 mg/ml ; 0.00132 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.107 mg/ml ; 0.000437 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
83% | With N-Bromosuccinimide In dichloromethane at 20℃; for 3 h; | A mixture of compound 1 (429 mg, 0.0026 mol) and NBS (0.7 g, 0.0039 mol) in DCM was stirred at r.t. for 3 h. The mixture was concentrated to a residue, which was purified by Prep-TLC to obtain compound 2 (522 mg, 83percent) as a light yellow solid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25% | With acetic acid; sodium nitrite In water at 20℃; for 5 h; | To a mixture of compound 2 (2.2 g, 9.1 mmol) in HOAc (40 ml) was added a solution of NaNO2 (6.27 g, 9.1 mmol) in H2O (9 ml) dropwise. The mixture was stirred at ambient temperature for five h. and then concentrated in vacuo. The resulting solid was triturated with ethyl acetate (40 ml) and filtered. The filtrate was concentrated to afford compound 3 (575 mg, 25percent) |
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