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CAS No. : | 1228689-61-9 | MDL No. : | MFCD18384841 |
Formula : | C12H10BrNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YVWJQDKQALEQHO-UHFFFAOYSA-N |
M.W : | 296.12 | Pubchem ID : | 56604575 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 65.88 |
TPSA : | 52.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.0 cm/s |
Log Po/w (iLOGP) : | 3.0 |
Log Po/w (XLOGP3) : | 2.97 |
Log Po/w (WLOGP) : | 3.2 |
Log Po/w (MLOGP) : | 2.28 |
Log Po/w (SILICOS-IT) : | 3.42 |
Consensus Log Po/w : | 2.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.83 |
Solubility : | 0.044 mg/ml ; 0.000149 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.73 |
Solubility : | 0.0549 mg/ml ; 0.000185 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.06 |
Solubility : | 0.00257 mg/ml ; 0.00000867 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.96 |
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 |
---|---|---|
58% | Stage #1: With water; lithium hydroxide In methanol for 1 h; Inert atmosphere |
To a stirred solution of I-5a (0.66 g, 2.23 mmol) in 10 mL of MeOH/H20 (v/v=5: l) was added lithium hydroxide (0.12 g, 2.74 mmol). The solution was heated to reflux under nitrogen for 1 hr. MeOH was removed in vacuo and the residue was adjusted to pH = 2. The aqueous phase was extracted with DCM (50 mLX3). The combined organic layer was washed with brine, dried over Na2S04, concentrated to afford compound 1-4 (0.36 g, yield 58percent). MS (ESI) m/z (M+H)+ 280. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | for 2 h; Inert atmosphere; Reflux | To a stirred solution of I-4a (0.78 g, 2.5 mmol) in HO Ac (10 mL) was added hydroxylamine hydrochloride (0.17 g, 2.5 mmol) under nitrogen. After the addition, the solution was heated to reflux under nitrogen for 2 hrs. The solution was concentrated in vacuo to afford compound I-5a (0.66 g, yield 89percent), which was used for next step without further purification. |
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