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CAS No. : | 28443-57-4 | MDL No. : | MFCD12406838 |
Formula : | C6H5Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UVIBWGFLURLRHR-UHFFFAOYSA-N |
M.W : | 178.02 | Pubchem ID : | 3015415 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.89 |
TPSA : | 46.25 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.46 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 2.02 |
Log Po/w (SILICOS-IT) : | 1.94 |
Consensus Log Po/w : | 2.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.09 |
Solubility : | 0.143 mg/ml ; 0.000804 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.0824 mg/ml ; 0.000463 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.361 mg/ml ; 0.00203 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.35 |
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 |
---|---|---|
78% | With iron; acetic acid In water at 50℃; for 2 h; | 2-Amino-4,5-dichlorophenol To a stirred solution of 4,5-dichloro-2-nitrophenol (15 g, 72 mmol) in acetic acid (150 mL) and water (450 mL), iron powder (16 g, 285 mmol) was added in portions. The resulting mixture was stirred at 50° C. for 2 h. The mixture was allowed to cool to room temperature, filtered, and the cake was rinsed with ethyl acetate. The filtrate was extracted with ethyl acetate. The organic layer was washed with water, NaHCO3 (aq.) and brine, dried over Na2SO4 and concentrated in vacuo to afford the desired product (10 g, 78percent). |
54% | With iron; ammonium chloride In ethanol; water at 90℃; for 2 h; | To a solution of 4,5-dichloro-2-nitrophenol (1.5g, 7.2lmmol) in EtOH (2OmL) were added NH4CI (1.93g, 36.lmmol), Fe powder (2.Og, 36.lmmol) and H20 (5.OmL). The reaction mixture was stirred at 90 00 for 2h. The TLC showed reaction to be complete. Reaction mixture was cooled to room temperature and filtered through a celite bed. The filtrate was concentrated, diluted with H20 (25mL) and extracted with EtOAc (3x5OmL). The organics were dried (Na2504), filtered and concentrated under reduced pressure The residue was purified by column chromatography using silica gel (100-200 mesh), eluting with 25percent EtOAc in hexane to afford 2-amino-4,5- dichlorophenol as yellow solid. Yield: 700 mg (54percent); (MS (ESI-) for CHNOS m/z 176.13 [M-H].1H NMR (400 MHz, DMSO-d6): 9.73 (bs, 1H), 6.71-6.74 (m, 2H),4.95 (bs, 2H). |
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