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CAS No. : | 86499-96-9 | MDL No. : | MFCD03085918 |
Formula : | C10H10BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JMXPGCGROVEPID-UHFFFAOYSA-N |
M.W : | 240.10 | Pubchem ID : | 2757184 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 59.22 |
TPSA : | 29.1 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) : | -6.12 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 2.32 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 2.58 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.177 mg/ml ; 0.000738 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.647 mg/ml ; 0.00269 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.08 |
Solubility : | 0.0202 mg/ml ; 0.0000841 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.56 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
70.1% | Stage #1: With phosphorus pentachloride; iodine In chloroform at 0℃; for 0.5 h; Stage #2: With bromine In chloroform at 0 - 20℃; for 4 h; Refluxed |
A solution of Part A(1) compound (1.0 g, 6.20 mmoles) in dry CHCl3 (15 ml) was cooled down to 0° C. (ice-salt bath), treated with PCl5 (1.5 g, 7.20 mmoles) followed by I2 (15 mg) then stirred at 0° C. under argon for 30 minutes. The yellow solution was treated with Br2 (0.39 ml or 1.2 g, 7.51 mmoles), warmed up to room temperature and refluxed under argon for 4.0 hours. The mixture was then poured into ice-water (20 g), stirred and the phases were separated, washing the aqueous phase with CHCl3 (25 ml). The combined organic extracts were washed with H2O (5.0 ml), dried (anhydrous MgSO4), filtered, evaporated to dryness and dried in vacuo. The crude product mixture was chromatographed on a silica gel column (Merck, 70 g), eluting the column with EtOAc:Hexane (1:9) to give title compound as off-white precipitates (1.137 g., m.pt. 170-172°, 70.1percent) with consistent 1H-NMR and 13C-NMR spectral data. [00180] TLC: Rf 0.13 (Silica gel; EtOAc:Hexane-1:4; UV). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | Stage #1: at 60℃; for 20 h; |
10 parts by weight of the heated melted polyphosphoric acid was added to the drying kettle, With stirring, The above 2-bromo-3,4-dihydro-N-hydroxy- (2H) -naphthalimide was added in portions at a temperature of 60 ° C, Insulation reaction for 20 hours; The reaction solution was added dropwise to 12.5 parts by weight of water to carry out hydrolysis, Still Washed to give 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one crude; 10 parts by weight of methanol and 0.1 part by weight of activated carbon were added, Heating decolorization, After filtration, the filtrate was cooled to 10 ° C for 20 hours, centrifuged, washed and dried to give 3-bromo-1,3,4,5-tetrahydro-2H-1-benzazepan-2-one. The purity of the product was 3, 10-bromo-1,3,4,5-tetrahydro-2H-1-benzazepan-2-one as high as 99.6percent and the yield was as high as 98percent. |
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