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CAS No. : | 376592-93-7 | MDL No. : | MFCD10001467 |
Formula : | C13H11NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZXLYSSHNDUXXIN-UHFFFAOYSA-N |
M.W : | 229.23 | Pubchem ID : | 11492332 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 65.26 |
TPSA : | 83.55 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.18 |
Log Po/w (XLOGP3) : | 2.04 |
Log Po/w (WLOGP) : | 2.35 |
Log Po/w (MLOGP) : | 1.95 |
Log Po/w (SILICOS-IT) : | 1.68 |
Consensus Log Po/w : | 1.84 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.94 |
Solubility : | 0.265 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.42 |
Solubility : | 0.0866 mg/ml ; 0.000378 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.36 |
Solubility : | 0.0996 mg/ml ; 0.000435 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
86.7% | With palladium 10% on activated carbon; hydrogen; triethylamine In methanol at 20℃; for 21 h; Autoclave | [0058] 5'-Chloro-2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid (Compound 2b) (5.0 g) was dissolved in a mixture of MeOH (300 mL) and Et3N (4.75 mL). Pd/C (0.5 g) was added to the solution and the mixture was hydrogenated for 21 h at room temperature and 10 bars pressure. The catalyst was then removed by filtration, the filtrate was concentrated to dryness, and the residue was dissolved in water (40 mL). The pH was adjusted to 5.5 by dropwise addition of 0.5 M HC1 and the resulting suspension was stirred at RT for 30 min. The suspension was filtered, and the collected solid was washed with water (2 x 10 mL) and dried at 50 °C/50 mbar to provide BPCA (3.4 g; 86.7percent; HPLC purity 97.9percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50.5% | With hydrogen In methanol at 20℃; for 8 h; | A solution of 2'-hydroxy-3'-nitrobiphenyl-3-carboxylic acid (800 g, 3.2 mol) in methanol (5 L) was hydrogenated over 5percent Pd/C (160 g) at room temperature for 8 hours. The reaction mixture was filtered, concentrated and slurried in THF (2.5 L) to give 3'-amino-2'-hydroxybiphenyl-3-carboxylic acid (690 g, 50.5percent) as a brown solid. PXRD analysis provided the diffractogram as shown in FIG. 32. |
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