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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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.37 |
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: |
* 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 |
---|---|---|
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% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In isopropyl alcohol 1:4 (Ru complex:ligand) ratio; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In dichloromethane at 50℃; for 5h; | ||
With triethylamine In dichloromethane for 5h; Reflux; |
Yield | Reaction Conditions | Operation 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%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | In dichloromethane at 20℃; for 12h; Inert atmosphere; Molecular sieve; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | In dichloromethane at -78 - 20℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dichloromethane / Molecular sieve 2: lithium aluminium tetrahydride / tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane Molecular sieve; |
Yield | Reaction Conditions | Operation 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%. |
A291750[ 167316-28-1 ]
N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide
Reason: Optical isomers