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CAS No. : | 3218-49-3 | MDL No. : | MFCD00001909 |
Formula : | C8H5Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QWZNCAFWRZZJMA-UHFFFAOYSA-N |
M.W : | 186.04 | Pubchem ID : | 76690 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.98 |
TPSA : | 23.79 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) : | -5.11 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 3.28 |
Log Po/w (WLOGP) : | 3.06 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.4 |
Consensus Log Po/w : | 2.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.4 |
Solubility : | 0.0745 mg/ml ; 0.0004 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.45 |
Solubility : | 0.0653 mg/ml ; 0.000351 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.12 |
Solubility : | 0.0141 mg/ml ; 0.0000757 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.35 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
92% | With ammonia; hydrogen In ethanol; water for 6 h; | Method A. A solution of 3,4-dichlorophenylacetonitrile (3.001 g, 16.13 mmol) in ethanol (33 mL) and 29percent NH4OH (6.7 ml, 611.2 mg, 17.44 mmol) in the presence of Raney Ni (333 mg, 3.887 mmol) was stirred vigorously under H2 (1 atm) for 6 h. The reaction mixture was filtered through Celite then the filtrate was concentrated under reduced pressure to give 2-(3,4-dichlorophenyl)ethylamine (2.82 g, 92percent) as a pale yellow oil. LC/MS ((10percent-99percent CH3CN (0.035percent TFA)/H2O (0.05percent TFA)), m/z: M+1 obs=190.3; tr=0.80 min. |
85% | With potassium borohydride; copper dichloride In water; isopropyl alcohol at 60℃; for 5 h; | General procedure: General procedure for the reduction of nitrile by KBH4and CuCl2:To a 10 mL round-bottomed flask was added 2-(4-chlorophenyl)acetonitrile (0.1 5 g, 1 mmol), KBH4 (0.17 g, 3mmol), CuCl2 (0.03 g, 0.25 mmol) and 80 percent isopropanol (1.6mL isopropanol and 0.4 mL water). The reaction completed in8 h at 60 °C as evidenced by TLC (DCM:MeOH 10:1). Thereaction mixture was cooled to 25 °C and removed the solvent.Ethyl acetate (5 mL) was added to the residue, washed withwater (1 mL) and brine (1 mL). The organic layer were dried withanhydrous Na2SO4, filtered and evaporated in vacuo to affordthe crude product. |
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