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CAS No. : | 19063-56-0 | MDL No. : | MFCD00152014 |
Formula : | C9H5BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PFJPBLFPJISXMF-UHFFFAOYSA-N |
M.W : | 225.04 | Pubchem ID : | 14216093 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 50.18 |
TPSA : | 30.21 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) : | -5.81 cm/s |
Log Po/w (iLOGP) : | 2.1 |
Log Po/w (XLOGP3) : | 2.63 |
Log Po/w (WLOGP) : | 2.56 |
Log Po/w (MLOGP) : | 2.37 |
Log Po/w (SILICOS-IT) : | 3.13 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.51 |
Solubility : | 0.0697 mg/ml ; 0.00031 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.91 |
Solubility : | 0.274 mg/ml ; 0.00122 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.47 |
Solubility : | 0.00761 mg/ml ; 0.0000338 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.84 |
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 |
---|---|---|
34% | at 0 - 120℃; for 6 h; Inert atmosphere | Synthesis of 7-Bromocoumarin 98percent H2SO4 (6.5 mL) was added dropwise to a mixture of 3-bromophenol (5.00 g, 28.9 mmol) and DL-malic acid (2.60 g, 19.4 mmol) at 0° C. The resulting solution was heated at 120° C. for 6 hours. The reaction mixture was poured into crushed ice, and precipitated solids were collected by filtration. The filter cake was washed thoroughly with water in order to remove residual H2SO4. The solid was dissolved in CH2Cl2, dried over anhydrous MgSO4, and concentrated under vacuum. A white powder (yield: 34percent) was obtained by silica gel column purification (CH2Cl2:n-hexane=1:1 (v/v)). 1H NMR (400 MHz, CDCl3) δ: 6.44 (d, J=9.6 Hz, 1H), 7.33-7.43 (m, 2H), 7.52 (d, J=2.0 Hz, 1H), 7.66 (d, J=9.6 Hz, 1H). 13C NMR (75 MHz, CDCl3) δ: 117.01, 117.90, 120.29, 125.93, 128.02, 128.97, 142.92, 154.40, 160.01. |
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