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[ CAS No. 53788-12-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 53788-12-8
Chemical Structure| 53788-12-8
Chemical Structure| 53788-12-8
Structure of 53788-12-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53788-12-8 ]

CAS No. :53788-12-8 MDL No. :MFCD09743775
Formula : C7H13ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :RPCDOVPDLRWOJK-UHFFFAOYSA-N
M.W : 176.64 Pubchem ID :10559194
Synonyms :

Calculated chemistry of [ 53788-12-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.66
TPSA : 23.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.41
Solubility : 6.9 mg/ml ; 0.0391 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 16.0 mg/ml ; 0.0908 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.02
Solubility : 17.0 mg/ml ; 0.0964 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 53788-12-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501 UN#:2922
Hazard Statements:H301-H311-H314-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53788-12-8 ]

* 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 [ 53788-12-8 ]

[ 53788-12-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 91904-12-0 ]
  • [ 32315-10-9 ]
  • [ 53788-12-8 ]
YieldReaction ConditionsOperation in experiment
74% In dichloromethane for 24h; Ambient temperature;
  • 3
  • [ 5308-25-8 ]
  • [ 32315-10-9 ]
  • [ 53788-12-8 ]
YieldReaction ConditionsOperation in experiment
With N,N-dimethyl-formamide In tetrachloromethane for 6h; Reflux;
With sodium hydrogencarbonate In dichloromethane at -10 - 0℃;
With triethylamine In dichloromethane at 0 - 20℃; for 4h; General procedure for the synthesis of compound 19-26 General procedure: To a stirring solution of triphosgene (BTC) in dichloromethane, 3 equivalent ofamine and triethylamine (TEA) which dissolved in dichloromethane was addeddropwise at 0 °C. Then the mixture was stirred at room temperature for 4 hours. Afterthat, compound 12 with TEA which dissolved in dichloromethane was added dropwiseat 0 °C and stirred for 12 hours at room temperature. The mixture was poured into icewater and extracted with dichloromethane. The organic layer was washed with waterand dried over anhydrous sodium sulfate. The crude products were purified by silica gelcolumn chromatography eluting with petroleum ether and acetone. All syntheticcompounds were in agreement with 1H NMR, 13C NMR, IR and mass spectroscopicdata.
  • 4
  • [ 1258506-19-2 ]
  • [ 53788-12-8 ]
  • 5-hydroxy-7-(methoxymethoxy)-2-(4-(methoxymethoxy)phenyl)-4-oxo-4H-chromen-6-yl 4-ethylpiperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
66.1% With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 0 - 25℃; for 12h;
  • 5
  • [ 1258506-19-2 ]
  • [ 53788-12-8 ]
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl 4-ethylpiperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 12 h / 0 - 25 °C 2: hydrogenchloride / dichloromethane; diethyl ether / 6 h / 0 - 25 °C
  • 6
  • [ 138111-12-3 ]
  • [ 53788-12-8 ]
  • (E)-4-(3-(4-(dimethylamino)phenyl)acryloyl)-3-hydroxyphenyl 4-ethylpiperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
53.2% With dmap; potassium carbonate In acetonitrile at 40 - 45℃; Inert atmosphere; 4.1.3. General procedure for the synthesis of 40-amino chalconerevastigminehybrids (6a-i, 7a, 7c-e and 8b-e) General procedure: N,N-Disubstituted carbamoyl chlorides 5a-i (1.59 mmol) wasadded dropwise to a mixture of anhydrous K2CO3 (124.52 mg,0.90 mmol), 4-DMAP (5.0 mg, 0.039 mmol) and the appropriateintermediates 3a-e (0.53 mmol) in 2 mL MeCN. The reaction mixturewas warmed to 40-45 C and stirred for 5-10 h under anargon atmosphere to yield carbamylchalcone and 2,4-biscarbamylchalcone simultaneously. After the reaction was completed, themixture was concentrated, diluted with water (20 mL), andextracted with CH2Cl2 (20 mL 3). The combined organic phaseswere washed sequentially with saturated aqueous Na2CO3 (5 mL3), saturated aqueous NaCl (10 mL), dried over anhydrousNa2SO4, and evaporated to dryness under reduced pressure. Thecrude product was separated and purified by silica gel flash column chromatography using mixtures of petroleum ether/acetone aseluent to obtain corresponding target compounds 6a-i, 7a, 7c-e,and 8b-e. The solid of carbamylchalcone (6a-i, 8b-e) was furtherrecrystallized with EtOH and dried in vacuo to guarantee crystals ofsufficient purity.
  • 7
  • [ 842143-38-8 ]
  • [ 53788-12-8 ]
  • C43H56N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; triethylamine In dichloromethane at 0 - 20℃; for 12h; General procedure for the synthesis of compound 19-26 General procedure: To a stirring solution of triphosgene (BTC) in dichloromethane, 3 equivalent ofamine and triethylamine (TEA) which dissolved in dichloromethane was addeddropwise at 0 °C. Then the mixture was stirred at room temperature for 4 hours. Afterthat, compound 12 with TEA which dissolved in dichloromethane was added dropwiseat 0 °C and stirred for 12 hours at room temperature. The mixture was poured into icewater and extracted with dichloromethane. The organic layer was washed with waterand dried over anhydrous sodium sulfate. The crude products were purified by silica gelcolumn chromatography eluting with petroleum ether and acetone. All syntheticcompounds were in agreement with 1H NMR, 13C NMR, IR and mass spectroscopicdata.
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