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[ CAS No. 174855-57-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 174855-57-3
Chemical Structure| 174855-57-3
Structure of 174855-57-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 174855-57-3 ]

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Product Citations

Product Details of [ 174855-57-3 ]

CAS No. :174855-57-3 MDL No. :MFCD05864664
Formula : C16H22N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FGJACYJASSSXNJ-UHFFFAOYSA-N
M.W : 290.36 Pubchem ID :6490990
Synonyms :

Calculated chemistry of [ 174855-57-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.03
TPSA : 49.85 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.98
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.375 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.41 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.277 mg/ml ; 0.000953 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 174855-57-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 174855-57-3 ]

* 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 [ 174855-57-3 ]

[ 174855-57-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 33966-50-6 ]
  • [ 174855-57-3 ]
  • 4-[2-(<i>sec</i>-butylamino-methyl)-phenyl]-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 2
  • [ 5813-64-9 ]
  • [ 174855-57-3 ]
  • 4-{2-[(2,2-dimethyl-propylamino)-methyl]-phenyl}-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 3
  • [ 78-81-9 ]
  • [ 174855-57-3 ]
  • 4-[2-(isobutylamino-methyl)-phenyl]-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 4
  • [ 75-04-7 ]
  • [ 174855-57-3 ]
  • 4-(2-ethylaminomethyl-phenyl)-piperazine-1-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 5
  • [ 446-52-6 ]
  • [ 57260-71-6 ]
  • [ 174855-57-3 ]
YieldReaction ConditionsOperation in experiment
42.7% With potassium carbonate; In dimethyl sulfoxide; at 130℃; for 4.0h;Inert atmosphere; Put 2-fluorobenzaldehyde (4.0g, 32.2mmol),Piperazine-tert-butyl formate (6.6 g, 35.4 mmol) was added to DMSO (96 mL), followed by potassium carbonate (6.4 g, 64.4 mmol). The reaction was heated to 130 C. for 4 hours under nitrogen protection. The reaction was stopped and cooled to room temperature. The reaction solution was quenched with water (100 mL), extracted with ethyl acetate (60 mL × 3), and the organic phase was collected, washed with water and saturated brine in sequence, dried over anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The obtained crude product was subjected to silica gel chromatography. Column (petroleum ether: ethyl acetate (V: V) = 10: 1) was further purified to give the title compound (light yellow solid, 4.0 g, 42.7%).
8.5 g With potassium carbonate; In dimethyl sulfoxide; at 100℃; for 12.0h; To a solution of 2-fluorobenzaldehyde (13.33 g, 107.38 mmol) and tert-butyl piperazine-1-carboxylate (30.0 g, 161.07 mmol) in DMSO (150 mL) was added K 2CO 3 (44.52 g, 322.15 mmol). The mixture was stirred at 100C for 12 hr. TLC indicated the reactant was consumed completely. The reaction mixture was cooled to room temperature and poured into H 2O (150 mL) and extracted with EA (150 mL 3), dried over Na 2SO 4, filtered and concentrated. The residue was purified by column chromatography (Silica gel, PE/EA=100/1 to 30/1). Tert-butyl 4- (2-formylphenyl) piperazine-1-carboxylate (8.5 g) was obtained as a yellow solid. 1H NMR (400MHz, CDCl 3) δ ppm: 1.50 (s, 9 H), 3.02 -3.08 (m, 4 H), 3.61 -3.66 (m, 4 H), 7.11 (d, J=8.2 Hz, 1H), 7.17 (t, J=7.5 Hz, 1H), 7.52 -7.58 (m, 1H), 7.83 (dd, J=7.7, 1.8 Hz, 1H), 10.36 (s, 1H).
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Technical Information

? Acyl Group Substitution ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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