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CAS No. : | 101084-81-5 | MDL No. : | MFCD00757433 |
Formula : | C7H6BNO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WNIFCLWDGNHGMX-UHFFFAOYSA-N |
M.W : | 210.94 | Pubchem ID : | 2773315 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 52.05 |
TPSA : | 123.58 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.46 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.18 |
Log Po/w (WLOGP) : | -1.03 |
Log Po/w (MLOGP) : | -1.11 |
Log Po/w (SILICOS-IT) : | -3.4 |
Consensus Log Po/w : | -1.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.36 |
Solubility : | 9.22 mg/ml ; 0.0437 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.33 |
Solubility : | 0.979 mg/ml ; 0.00464 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.05 |
Solubility : | 188.0 mg/ml ; 0.891 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
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 |
---|---|---|
63% | for 0.5 h; Cooling with ice | The 7.5g between 5-carboxyphenylboronic acid(45.2mmol) by adding 25 ml of concentrated sulfuric acid, under rapid stirring state by adding 25 ml fuming nitric acid, ice water bath cooling. Stirring the reaction 15 min evacuation de-ice water bath, to continue reaction 15 min. In ice water into the reaction liquid, precipitate, filtering, washing 5 times, re-crystallization with water, to obtain white solid 3-nitro-5-carboxyl phenylo boric acid 6.01g, yield 63.0percent ; the 1.50g3-carboxy-5-nitro-phenylboronic acid (7.1mmol), 20 ml methanol, 10percent Pd/C0 . 2g by adding 50 ml in three-necked bottle, catalytic hydrogenolysis 6h. Filtered to remove palladium-carbon, the filtrate is evaporated to dryness, to obtain white powder solid 3-amino-5-carboxyl phenylo boric acid 1.25g, yield 97.1percent. |
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