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[ CAS No. 821-48-7 ] {[proInfo.proName]}

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Chemical Structure| 821-48-7
Chemical Structure| 821-48-7
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Product Details of [ 821-48-7 ]

CAS No. :821-48-7 MDL No. :MFCD00012515
Formula : C4H10Cl3N Boiling Point : -
Linear Structure Formula :(ClCH2CH2)2NH·HCl InChI Key :YMDZDFSUDFLGMX-UHFFFAOYSA-N
M.W : 178.49 Pubchem ID :522769
Synonyms :
Bis(2-chloroethyl)amine hydrochloride
Chemical Name :Bis(2-Chloroethyl)amine hydrochloride

Calculated chemistry of [ 821-48-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.7
TPSA : 12.03 ?2

Pharmacokinetics

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.8
Solubility : 2.8 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.99 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.312 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 821-48-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P390-P405-P406-P501 UN#:3261
Hazard Statements:H290-H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 821-48-7 ]

* 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.

  • Downstream synthetic route of [ 821-48-7 ]

[ 821-48-7 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 821-48-7 ]
  • [ 16081-45-1 ]
  • [ 98224-03-4 ]
YieldReaction ConditionsOperation in experiment
51% In chlorobenzene;Reflux; Intermediate 61:[0213] Bis(2-chloroethyl)amine hydrochloride salt (452 mg, 2.54 mmol) was added to a solution of intermediate 60 (320 mg, 2.12 mmol) in chlorobenzene (4 mL) and the mixture was heated to reflux and stirred overnight. The solvent was removed under reduced pressure and the residue was purified by flash chromatography on silica gel column (DCM:MeOH=30: 1-20:1), followed by a wash with EtOAc, to give l-(2,3-dihydrobenzo[b][l,4]dioxin-5-yl)piperazine (intermediate 61) (236 mg, 51%). HPLC: 99%, T 1.673 min. MS (ESI) m/z 221.1 [M + H]+.
With sodium hydroxide; In chlorobenzene; A stirred mixture of <strong>[16081-45-1]1,4-benzodioxan-5-amine</strong> (21.6 g; prepared by basification of the above hydrochloride salt), bis(2-chloroethyl)amine monohydrochloride (25 g) and chlorobenzene (250 ml) was heated under reflux for 72 hours, then the solvent was removed in vacuo. The residue was diluted with water (250 ml), basified by the addition of 5M aqueous sodium hydroxide solution, and the product was extracted into ethyl acetate (5*100 ml). The extracts were dried (MgSO4), and the solvent removed in vacuo to give 1-(1,4-benzodioxan-5-yl)piperazine as a brown oil (29.2 g).
In sodium hydroxide; chlorobenzene; EXAMPLE 14 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine The solution of the product of example 13 (1.50 g, 0.010 mol) and bis(2-chloroethyl)amine hydrochloride (1.77 g 0.01 mol) in chlorobenzene (20 ml) was heated under reflux for 24 h, cooled to room temperature and evaporated in vacuo. The white solid was dissolved in aqueous sodium hydroxide (100 ml) and extracted into ethyl acetate (3*50 ml). The extracts were dried (MgSO4) and evaporated in vacuo to give the product (2.00 g).
In sodium hydroxide; chlorobenzene; EXAMPLE 3 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine A solution of the product of Example 2 (1.50 g, 0.010 mol) and bis(2-chloroethyl)amine hydrochloride (1.77 g 0.01 mol) in chlorobenzene (20 ml) was heated under reflux for 24 h, cooled to room temperature and evaporated in vacuo. The white solid was dissolved in aqueous sodium hydroxide (100 ml) and extracted into ethyl acetate (3*50 ml). The extracts were dried (MgSO4) and evaporated in vacuo to give the product (2.00 g).

  • 2
  • [ 821-48-7 ]
  • [ 66491-03-0 ]
  • [ 182199-00-4 ]
YieldReaction ConditionsOperation in experiment
In butan-1-ol; 7-(Piperazin-1-yl)-3,4-dihydro-1(1H)-isoquinolinone (1-2) A solution of <strong>[66491-03-0]7-amino-3,4-dihydro-1(1H)-isoquinolone</strong> (1-1)(Girard et al, J. Org. Chem., 1983, vol. 48, p. 3220; 5.0 g, 30.8 mmol) and bis(2-chloroethyl)amine hydrochloride (6.3 g, 33.9 mmol) in n-butanol (250 mL) was stirred at 110 C. for 3 days. The precipitate was removed by filtration to provide the starting amine as the HCl salt (3.6 g). Evaporation of the n-butanol under reduced pressure afforded a dark oil which was purified by column chromatography (silica gel; EtOH/H2 O/NH4 OH 10:0.5:0.5) to give 1-2. 1 H NMR (CD3 OD); delta2.86 (2H, t), 3.10 (4H, m), 3.22 (4H, m), 3.44 (2H, t), 7.18 (2H, m), 7.55 (1H, m).
  • 3
  • [ 821-48-7 ]
  • [ 42933-43-7 ]
  • [ 163521-16-2 ]
  • 4
  • [ 660-49-1 ]
  • [ 821-48-7 ]
  • [ 852807-42-2 ]
  • 5
  • [ 821-48-7 ]
  • [ 371-40-4 ]
  • [ 64090-19-3 ]
  • 6
  • [ 170729-16-5 ]
  • [ 821-48-7 ]
  • [ 105685-39-0 ]
  • 7
  • [ 367-34-0 ]
  • [ 821-48-7 ]
  • [ 255893-34-6 ]
YieldReaction ConditionsOperation in experiment
60% In 1,2-dichloro-benzene; hexan-1-ol; for 7.5h;Heating / reflux; A mixture of 0.74 g (5mmol) of <strong>[367-34-0]2,4,5-trifluoroaniline</strong>, 0.91 g (5 mmol) of bis-(2-chloroethyl)amine hydrochloride, 2.5 ml of o-dichlorobenzene, and 0.25 ml of n-hexanol was stirred at reflux temperature for 7.5 hours. After cooling to room temperature, the mixture was treated with 2N NaOH (10 ml) and extracted with diethyl ether (3 x 20 ml). Purification was carried out by flash chromatography eluding with dichloromethane:2N methanolic ammonia gradient from 100:5 to 100:10 to give 0.65 g of the title compound. Yield: 60percent. 1H-NMR (CDCl3, delta): 2.97-3.18 (m, 8H, piperazine CHs), 3.32 (s, 1H, NH); 6.68-7.00 (m, 2H, phenyl CHs).
With sodium hydroxide; sodium carbonate; In methanol; hexane; chloroform; butan-1-ol; EXAMPLE 4 (2,4,5-Trifluorophenyl)piperazine (Compound 4) A mixture of <strong>[367-34-0]2,4,5-trifluoroaniline</strong> (2.94 g, 20 mmol) and bis(2-chloroethyl)amine hydrochloride (3.56 g, 20 mmol) in butanol (10 mL) was heated at reflux for 24 hours. The mixture was cooled to room temperature, sodium carbonate (2.33 g, 22 mmol) was added, and the mixture was heated again at reflux. After 2 days, the mixture was cooled to room temperature, hexane (15 mL) and 3 N NaOH (25 mL) were added, and the resulting layers were separated. The aqueous layer was extracted with chloroform (3*25 mL) and the combined organic fractions were flashed over a column of silica gel. The silica gel was further eluted with a gradient of chloroform to chloroform/methanol (4:1). The solvent was removed from the combined fractions with Rf=0.20 [silica gel, chloroform/methanol (4:1)], giving the title compound as a yellow oil (1.028 g, 4.76 mmol, 24percent). ESI-MS m/z 217 (MH+).
  • 8
  • [ 24424-99-5 ]
  • [ 656-35-9 ]
  • [ 821-48-7 ]
  • [ 83948-53-2 ]
  • 1-(3-aminopropyl)-4-(2,4-difluorophenyl)-piperidine-4-carbonitrile dihydrochloride [ No CAS ]
  • 9
  • [ 821-48-7 ]
  • [ 7149-75-9 ]
  • [ 637022-55-0 ]
  • 10
  • [ 35216-39-8 ]
  • [ 821-48-7 ]
  • 1-(3-methanesulfonylphenyl)piperazine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In sulfolane; at 150℃; for 14h; General procedure: General procedure for synthesis of 1-arylpiperazine hydrochlorides The following procedure for the synthesis of 1-(2,3-dichlorophenyl)piperazine hydrochloride (3a) is illustrative. A 20L round bottom flask connected to scrubber was charged with 2,3-dichloroaniline (1a) (1.0kg, 6.17mol) and bis(2-chloroethyl)amine hydrochloride (2) (1.43kg, 8.02mol) and 3.0L of sulfolane. The heterogeneous mixture was heated to 150C to give a homogeneous solution which was stirred at 150C for 14h, by which the time the reaction was completed as monitored by HPLC (see below Table 4). The reaction mixture was cooled to 45C and diluted with 5.0L of acetone and further cooled to 0C. The mixture was maintained at 0C for 1 more hour to precipitate the desired product. This was filtered under nitrogen atmosphere and washed with 1L of chilled acetone and dried at 60C under vacuum for 8h to yield
  • 11
  • [ 17402-83-4 ]
  • [ 821-48-7 ]
  • 1-(benzo[b]thiophen-4-yl)piperazine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With toluene-4-sulfonamide; In 5,5-dimethyl-1,3-cyclohexadiene; at 120 - 150℃; for 16h; 4-Aminobenzo [b] thiophene 14. 92 g(100 mmol) was added to the reaction flask with di (2-chloroethyl) amine hydrochloride and 85 g (5 mmol) of p-toluenesulfonamide and 225 mL of xylene were added at 120 to 150 ° C C under stirring for 16 hours. And then naturally dropped to room temperature, and then reduced to 0 ° C for 2 hours, filtered to obtain white solid crystal 21. 66g, the yield of 85. 0percent, 98percent purity.
84% With potassium carbonate; In butan-1-ol; for 24h;Reflux; Intermediate IV 74. 6g (0 · 5mol), n-butanol 1300ml, bis (2-chloroethyl) amine hydrochloride 71. 5g (0 · 5mol), and potassium carbonate 35g (0. 25mol), stirred suspension of and heated to reflux, the reaction 24h, the reaction end point TLC (developing solvent: ethyl acetate - methanol = 9: 1), completion of the reaction, cooled to room temperature, the supernatant was decanted, filtered, and the filtrates were combined The supernatant was concentrated to dryness and the crude product was recrystallized from methanol to give a white solid intermediate V (107g, 0 42mol.), a yield of 84percent, Murho: 214~217. . .
  • 12
  • [ 821-48-7 ]
  • [ 113512-71-3 ]
  • 2,4-difluoro-5-(piperazin-1-yl)phenol hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
80.3% In sulfolane; at 150℃; for 16h;Inert atmosphere; To a stirred solution of <strong>[113512-71-3]5-amino-2,4-difluorophenol</strong> (2, 20 g, 0.131 mol) in sulfolane (30 mL) bis(2-chloroethyl) amine hydrogen chloride (31 g, 0.170 mol) was added. The resulting mixture was stirred at 150 C under nitrogen atmosphere for 16 h. It was cooled to RT and acetone was added to the crude reaction mixture and stirred at 0 C for 1 h. After 1 h, the precipitated solid was filtered and washed with chilled acetone under nitrogen atmosphere. The solid material was dried under vacuum to afford 2,4-difluoro-5-(piperazin-l-yl)phenol (3) as off white solid (23 g, 80.3%); LCMS (ESI positive ion) m/z: calculated: 214.09; observed: 215.1 (M+l).
  • 13
  • [ 17402-83-4 ]
  • [ 821-48-7 ]
  • 1-benzo[b]thiophen-4-ylpiperazine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
14.92 g of <strong>[17402-83-4]4-aminobenzothiophene</strong>, 17.85 g of bis(2-chloroethyl)amine hydrochloride and 11.13 g of sodium carbonate were dissolved in 120 mL of n-butanol.The reaction was refluxed for 6 h, and cooled to give benzo[b]thiophen-4-ylpiperazine hydrochloride. The benzo[b]thiophen-4-ylpiperazine hydrochloride was dissolved in water, adjusted to pH 12 with 2 mol/L NaOH, and extracted with ethyl acetate.The ethyl acetate extract was washed successively with saturated sodium chloride solution and deionized water until neutral.Drying with anhydrous sodium sulfate, removing the solvent to obtain benzo[b]thiophen-4-ylpiperazine;
  • 14
  • [ 452-92-6 ]
  • [ 821-48-7 ]
  • 1-(5-bromo-2,4-difluorophenyl)piperazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% In sulfolane; at 150℃; for 16h;Inert atmosphere; To a stirred solution of <strong>[452-92-6]5-bromo-2,4-difluoroaniline</strong> (1) (2.0 g, 0.01 mol) in sulfolane was added bis(2-chloroethyl)amine hydrochloride (2.23 g, 0.012 mol). The resulting mixture was stirred at 150 C. under nitrogen atmosphere for 16 h. At RT, acetone (10 mL) was added to the reaction mixture and stirred at 0 C. After 1 h, the precipitated solid was filtered and washed with cold acetone (5 mL) under nitrogen atmosphere. The solid was dried under vacuum to afford the title compound as off a white solid. Yield: (1.6 g; 59%); LCMS (ESI positive ion) m/z: calculated: 277.1; observed: 279.5 (M+2).
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