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CAS No. : | 135484-76-3 | MDL No. : | MFCD11977361 |
Formula : | C8H6BrNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CBQNPPDKHCOWGD-UHFFFAOYSA-N |
M.W : | 260.04 | Pubchem ID : | 15063189 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.24 |
TPSA : | 72.12 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 1.71 |
Log Po/w (XLOGP3) : | 1.26 |
Log Po/w (WLOGP) : | 2.14 |
Log Po/w (MLOGP) : | 1.58 |
Log Po/w (SILICOS-IT) : | 0.25 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 1.12 mg/ml ; 0.00431 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.37 |
Solubility : | 1.1 mg/ml ; 0.00423 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.507 mg/ml ; 0.00195 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
100% | at 0 - 20℃; for 14 h; | To a solution of 2-Bromo-6-nitro-benzoic acid (33g, 134 mmol) in MeOH (250 mL), is added cesium carbonate (22g, 67mmol) at room temperature and the mixture is stirred at room. The mixture is stirred at room temperature for 14 hours. Addition of water (500rnL) gives precipitates which are filtered and washed with water to give 2-Bromo-6-nitro-benzoic acid methyl ester (34g) in quantitative yield. 1H-NMR (400MHz, 5, ppm) CDCI3: 4.02 (s, 3H), 7.48 (dd, 1H), 7.92 (dd, 1H), 8.18 (dd, 1H) |
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