Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 15307-93-4 | MDL No. : | MFCD00269648 |
Formula : | C12H9Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HDUUZPLYVVQTKN-UHFFFAOYSA-N |
M.W : | 238.11 | Pubchem ID : | 84867 |
Synonyms : |
2,6-Dichloro-N-phenylaniline
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.01 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.58 cm/s |
Log Po/w (iLOGP) : | 2.66 |
Log Po/w (XLOGP3) : | 4.47 |
Log Po/w (WLOGP) : | 4.74 |
Log Po/w (MLOGP) : | 4.41 |
Log Po/w (SILICOS-IT) : | 3.98 |
Consensus Log Po/w : | 4.05 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.59 |
Solubility : | 0.00609 mg/ml ; 0.0000256 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.44 |
Solubility : | 0.0086 mg/ml ; 0.0000361 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.21 |
Solubility : | 0.000149 mg/ml ; 0.000000624 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.07 |
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 |
---|---|---|
93% | With sodium hydroxide In water; toluene at 80 - 90℃; for 4 h; | The compound II (272 g, 0.92 mol), toluene (800 g, 8.7 mol) was dried in a four-necked flask, heated to 90 ° C, and sodium hydroxide was added three times with stirring, and 14.8 g (0.37 mol) was added.The reaction was refluxed for 3 hours and then cooled to below 80 ° C. 184 mL of distilled water was added to the reaction flask and the temperature was raised to 90 ° C. The mixture was stirred for 1 hour. The reaction solution was transferred to a separatory funnel.To the reaction solution was further added 46 mL of water and 28 mL of hydrochloric acid, and the reaction solution was transferred to a distillation flask, distilled under reduced pressure, and toluene was distilled off to give 203.4 g of a pale yellow solid (Compound III: N- (2,6- Chlorophenyl) aniline), yield 93percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With sodium hydroxide In chlorobenzene | EXAMPLE 22 A 1 l glass reactor was charged with 100 g (0.32 mole) of N-phenyl-2,2,6,6-tetrachlorocyclohexaneimine obtained in Example 1 and 500 g of chlorobenzene, and the mixture was heated in an oil bath with stirring. While keeping the reaction temperature at 100° C., the reaction was continued for 5 hours. After the reaction was completed, the reaction mixture was cooled to 25° C., and washed with 300 g of a 10percent aqueous solution of sodium hydroxide. Then, the organic layer was dried with sodium sulfuric anhydride, from which chlorobenzene was distilled away under reduced pressure to give 64.7 g of N-phenyl-2,6-dichloroaniline in the state of a black solid (yield: 85percent, mp: 49.5° to 50.7° C.). The obtained N-phenyl-2,6-dichloroaniline had a purity of 92.1percent measured by means of gas chromatography. After N-phenyl-2,6-dichloroaniline was purified by recrystallizing from methanol, 1 H-NMR analysis, IR analysis and elementary analysis were conducted. The results are shown below. 1 H-NMR (solvent: CDCl3, internal standard: TMS): δ ppm: 7.53 to 6.55 (8H, m, benzene ring), 5.83 (1H, S, NH). IR (KBr tablet): ν NH: 3380 (cm-1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90.75% | With sodium hydroxide In water; N,N-dimethyl-formamide; toluene | EXAMPLE 1 Preparation of N-phenyl 2,6-dichloroaniline 37.6 g of 2,4,6-trimethyl phenol and 11 g of sodium hydroxide were dissolved in 30 ml of water and mixed with 150 ml of toluene. The toluene recovered from heating was mixed with 139 ml of N,N-dimethylformamide to obtain a N,N-dimethylformamide solution. 40 g of 2,6-dichlorophenol was dissolved in 130 ml of toluene, followed by the addition of 9.8 g of sodium hydroxide in 20 ml of water, 41.5 g of N-phenyl chloroacetamide and 8.7 ml of N,N-dimethylformamide, and refluxed in a oil bath at 140°-150° C. for 15 h. The toluene was recovered from the reflux, and mixed with the above N,N-dimethylformamide solution and reacted for 3 h. Recovering N,N-dimethylformamide from the reacted mixture with distillation under reduced pressure (145°-150° C., 8 mm Hg) resulted in the formation of 53 g of N-phenyl 2,6-dichloroaniline and the product yield was 90.75percent. |
[ 16154-72-6 ]
3-Chloro-4-(4-methylpiperazin-1-yl)benzenamine
Similarity: 0.80
[ 1052538-72-3 ]
3-Chloro-4-(4-methylpiperazin-1-yl)aniline hydrochloride
Similarity: 0.80
[ 16154-72-6 ]
3-Chloro-4-(4-methylpiperazin-1-yl)benzenamine
Similarity: 0.80
[ 1052538-72-3 ]
3-Chloro-4-(4-methylpiperazin-1-yl)aniline hydrochloride
Similarity: 0.80
[ 16154-72-6 ]
3-Chloro-4-(4-methylpiperazin-1-yl)benzenamine
Similarity: 0.80
[ 1052538-72-3 ]
3-Chloro-4-(4-methylpiperazin-1-yl)aniline hydrochloride
Similarity: 0.80