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[ CAS No. 852212-89-6 ] {[proInfo.proName]}

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Chemical Structure| 852212-89-6
Chemical Structure| 852212-89-6
Structure of 852212-89-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 852212-89-6 ]

CAS No. :852212-89-6 MDL No. :MFCD30541723
Formula : C15H15F3N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :GIBMTDKHCXCSNA-ZIAGYGMSSA-N
M.W : 344.35 Pubchem ID :11753745
Synonyms :

Calculated chemistry of [ 852212-89-6 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 80.17
TPSA : 80.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 4.56
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0787 mg/ml ; 0.000229 mol/l
Class : Soluble
Log S (Ali) : -4.0
Solubility : 0.0342 mg/ml ; 0.0000992 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.48
Solubility : 0.00114 mg/ml ; 0.00000331 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.37

Safety of [ 852212-89-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 852212-89-6 ]

* 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 [ 852212-89-6 ]

[ 852212-89-6 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 421-83-0 ]
  • [ 35132-20-8 ]
  • [ 852212-89-6 ]
YieldReaction ConditionsOperation in experiment
74% With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃;
50% In dichloromethane; 1,2-dichloro-ethane at 0℃; for 2h; 18.1 (1)According to the method of step (1) in Preparation 1,the difference is,Trifluoromethanesulfonyl chloride (20 mmol,Available from Kling Corporation 298993 grade) instead of p-methylphenyl sulfonyl chloride,And reacted at 0 ° C for 2h,Thus, 10 mmol of a chiral diamine represented by the formula (R, R) - (3-1-1-4) was obtained in a yield of 50%
  • 2
  • [ 852212-89-6 ]
  • [ 37366-09-9 ]
  • (C6H6)RuClN(SO2CF3)NH2CH(C6H5)CH(C6H5) [ No CAS ]
YieldReaction ConditionsOperation in experiment
In isopropyl alcohol 1:4 (Ru complex:ligand) ratio;
YieldReaction ConditionsOperation in experiment
50% In dichloromethane; 1,2-dichloro-ethane at 0℃; for 2h; 12.1 Preparation Example 1 General procedure: (1) (R,R)-1,2-diphenyl-ethylenediamine (20 mmol,Purchased from Valinway Technology Corporation No. 24694) dissolved in dichloromethane (30 mL),And p-methylphenylsulfonyl chloride dissolved in dichloroethane (30 mL) at 0°C(20 mmol, purchased from the JV of Schering Technology, Inc. 283322) was added dropwise (completed within 30 min), and the reaction was continued at 0 °C for 1 h. The mixture was then evaporated under reduced pressure and the solid was purified by column chromatography.(The eluent was a 10:1 volume ratio of dichloromethane/methanol) to give 15 mmolThe chiral diamine represented by (R,R)-(3-1-1-1) has a yield of 75%.
50% In dichloromethane; 1,2-dichloro-ethane at 0℃; for 2h; 12.1 Preparation Example 1 General procedure: (1) Dissolving (R,R)-1,2-diphenyl-ethylenediamine (20 mmol, available from Valinway Technology Corporation No. 24694)p-Methylphenylsulfonyl chloride (20 mmol, from Schering-Plant Technology, Inc. 283322 grade) dissolved in dichloroethane (30 mL) was added dropwise to dichloromethane (30 mL) in dichloromethane (30 mL). After 30 minutes, the reaction was continued at 0°C for 1 hour, and then the mixture was evaporated under reduced pressure. The solid was purified by column chromatography (eluent: 10:1 dichloromethane/methanol) to give 15 mmol. The chiral diamine of the formula (R,R)-(3-1-1-1) has a yield of 75%.
  • 5
  • [ 852212-89-6 ]
  • (R)-3-(5-(tert-butyl)-3-formyl-2-hydroxybenzyl)-1-(2'-hydroxy-[1,1'-binaphthalen]-2-yl)-1H-imidazol-3-ium chloride [ No CAS ]
  • 3-(5-(tert-butyl)-3-((E)-(((1R,2R)-1,2-diphenyl-2-((trifluoromethyl)sulfonamido)ethyl)imino)methyl)-2-hydroxybenzyl)-1-((R)-2'-hydroxy-[1,1'-binaphthalen]-2-yl)-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 6
  • [ 852212-89-6 ]
  • [ 1416171-24-8 ]
  • 3-(5-(tert-butyl)-3-((E)-(((1R,2R)-1,2-diphenyl-2-((trifluoromethyl)sulfonamido)ethyl)imino)methyl)-2-hydroxybenzyl)-1-methyl-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 7
  • [ 852212-89-6 ]
  • 3-(5-(tert-butyl)-3-formyl-2-hydroxybenzyl)-1-(2-hydroxyethyl)-1H-imidazol-3-ium chloride [ No CAS ]
  • 3-(5-(tert-butyl)-3-((E)-(((1R,2R)-1,2-diphenyl-2-((trifluoromethyl)sulfonamido)ethyl)imino)methyl)-2-hydroxybenzyl)-1-(2-hydroxyethyl)-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 8
  • [ 852212-89-6 ]
  • 3-(5-(tert-butyl)-3-formyl-2-hydroxybenzyl)-1-(2-hydroxyethyl)-2-methyl-1H-imidazol-3-ium chloride [ No CAS ]
  • 3-(5-(tert-butyl)-3-((E)-(((1R,2R)-1,2-diphenyl-2-((trifluoromethyl)sulfonamido)ethyl)imino)methyl)-2-hydroxybenzyl)-1-(2-hydroxyethyl)-2-methyl-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 9
  • [ 852212-89-6 ]
  • (R)-5-(tert-butyl)-2-hydroxy-3-(((2'-hydroxy-[1,1'-binaphthalen]-2-yl)oxy)methyl)benzaldehyde [ No CAS ]
  • N-((1R,2R)-2-(((E)-5-(tert-butyl)-2-hydroxy-3-(((2'-hydroxy-[(R)-1,1'-binaphthalen]-2-yl)oxy)methyl)benzylidene)amino)-1,2-diphenylethyl)-1,1,1-trifluoromethanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 10
  • [ 852212-89-6 ]
  • 3-(5-(tert-butyl)-3-formyl-2-hydroxybenzyl)-1-(2'-hydroxy-[1,1'-biphenyl]-2-yl)-1H-imidazol-3-ium chloride [ No CAS ]
  • 3-(5-(tert-butyl)-3-((E)-(((1R,2R)-1,2-diphenyl-2-((trifluoromethyl)sulfonamido)ethyl)imino)methyl)-2-hydroxybenzyl)-1-(2'-hydroxy-[1,1'-biphenyl]-2-yl)-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 11
  • [ 852212-89-6 ]
  • 3-(5-(tert-butyl)-3-formyl-2-hydroxybenzyl)-1-(2-hydroxyphenyl)-1H-imidazol-3-ium chloride [ No CAS ]
  • 3-(5-(tert-butyl)-3-((E)-(((1R,2R)-1,2-diphenyl-2-((trifluoromethyl)sulfonamido)ethyl)imino)methyl)-2-hydroxybenzyl)-1-(2-hydroxyphenyl)-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 12
  • [ 852212-89-6 ]
  • [ 37942-07-7 ]
  • N-((1R,2R)-2-(((E)-3,5-di-tert-butyl-2-hydroxybenzylidene)amino)-1,2-diphenylethyl)-1,1,1-trifluoromethanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve;
  • 14
  • [ 852212-89-6 ]
  • [ 1121-60-4 ]
  • (1R,2R)-N-{1,2-diphenyl-2-[(pyridin-2-ylmethyl)amino]ethyl}-1,1,1-trifluoromethanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloromethane / Molecular sieve 2: lithium aluminium tetrahydride / tetrahydrofuran
  • 15
  • [ 852212-89-6 ]
  • [ 1121-60-4 ]
  • C21H18F3N3O2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane Molecular sieve;
  • 16
  • [ 35132-20-8 ]
  • [ 82113-65-3 ]
  • [ 852212-89-6 ]
YieldReaction ConditionsOperation in experiment
97.88% Stage #1: (R,R)-1,2-diphenylethylenediamine With methanesulfonic acid In dichloromethane at -10℃; for 0.5h; Stage #2: bis(trifluoromethanesulfonyl)amide In dichloromethane at 0℃; for 1h; 1-7 Example 2 Preparation of Compound (II) Add 600ml of dichloromethane and 100g of compound (I) into a 2L four-necked flask, stir and cool down to -10°C, add 45.27g of methanesulfonic acid dropwise at one time, Stir for 0.5 hour, slowly add Tf2O in dichloromethane solution (Tf2O: 132.90g, dichloromethane: 300ml) dropwise at a temperature not exceeding 0°C, after the dropwise addition is completed, the temperature is controlled for 1 hour and then the sampling is controlled; After the reaction is completed, add 200ml of drinking water, adjust the pH=7-8 with a 10% sodium hydroxide aqueous solution, raise the temperature to 15°C, and stand for stratification. The organic layer was washed once with 200 ml of drinking water, and the organic layer was evaporated to dryness under reduced pressure to obtain a crude product; Add 900ml of methyl tert-butyl ether to the crude product, raise the temperature to 55°C, keep stirring for 0.5 hours, and lower the temperature to 25°C. Filtration and vacuum drying gave compound (II) 158.77 g, purity 99.30%, ee value 100%, 2Tf impurity was not detected, yield 97.88%.
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[ 852212-89-6 ]

Chemical Structure| 167316-28-1

A291750[ 167316-28-1 ]

N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide

Reason: Optical isomers