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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+ |
Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
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* Storage: {[proInfo.prStorage]}
CAS No. : | 4275-43-8 | MDL No. : | MFCD00449548 |
Formula : | C15H17N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BWYYVSNVUCFQQN-UHFFFAOYSA-N |
M.W : | 211.30 | Pubchem ID : | 77960 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 68.22 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.21 cm/s |
Log Po/w (iLOGP) : | 2.66 |
Log Po/w (XLOGP3) : | 3.35 |
Log Po/w (WLOGP) : | 2.8 |
Log Po/w (MLOGP) : | 3.6 |
Log Po/w (SILICOS-IT) : | 3.57 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.55 |
Solubility : | 0.0593 mg/ml ; 0.000281 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.57 |
Solubility : | 0.0564 mg/ml ; 0.000267 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.42 |
Solubility : | 0.000803 mg/ml ; 0.0000038 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 | UN#: | 3259 |
Hazard Statements: | H302-H312-H315-H318-H332-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
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* 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 |
---|---|---|
With diethyl ether |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With sodium tetrahydroborate; titanium tetrachloride In 1,2-dimethoxyethane for 14h; Ambient temperature; | |
86% | With sodium In ethanol Heating; | |
With sodium amalgam; acetic acid |
With ethanol; nickel Hydrogenation; | ||
With ethanol elektrolytische Reduktion an Bleikathoden; | ||
With ethanol; sodium | ||
With methanol; nickel Hydrogenation; | ||
With diborane In tetrahydrofuran; diethylene glycol dimethyl ether at 105 - 110℃; | ||
With lithium aluminium tetrahydride In tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1,4-dioxane; ruthenium at 130 - 140℃; Hydrogenation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride | ||
With sulfuric acid | ||
With hydrogenchloride for 16h; Heating; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide | ||
With sodium hydroxide at 0℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With nickel(II) tetrafluoroborate hexahydrate; ammonia; hydrogen; bis(2-diphenylphosphinoethyl)phenylphosphine In 2,2,2-trifluoroethanol at 120℃; for 24h; chemoselective reaction; | |
67.7% | With ammonium acetate; sodium cyanoborohydride In methanol at 0 - 25℃; for 3h; | 8.1 Step 1: 1,3-Diphenylpropan-2-amine (2): To a solution of dibenzyl ketone (500 mg, 2.38 mmol) in MeOH (10 mL) was added ammonium acetate (1.83 g, 23.78 mmol) and NaBH3CN (300 mg, 4.76 mmol) at 0 °C and the mixture was stirred at 25 °C for 3 hours. The reaction mixture was quenched with iN aqueous NaOH solution and extracted with EtOAc twice. The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated todryness. The residue was purified by column chromatography via silica gel (eluted with DCM:MeOH= 200: 1 to 20: 1) to afford compound 2 (340 mg, yield 67.7%) as colorless oil. LC/MS (ESI) m/z: 212(M+H)t |
With ammonium formate at 220℃; anschliessend Behandeln mit aethanol.Kalilauge; |
With methanol; ammonia; nickel Hydrogenation; | ||
Multi-step reaction with 2 steps 1: 175 °C 2: aq.-ethanolic sulfuric acid | ||
With ammonium acetate; sodium cyanoborohydride In methanol at 20℃; for 40h; | ||
Stage #1: 1,3-Diphenylpropanone With ammonium acetate In methanol at 20℃; for 1.5h; Inert atmosphere; Stage #2: With methanol; sodium cyanoborohydride at 20℃; for 56h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | In water at 70℃; for 1h; | |
In water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With triethylamine In ethanol Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With sodium hydroxide In water at 0℃; for 1h; | |
With sodium hydroxide at 0℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen In water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane at 0℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: toluene; methanol 2: sodium borohydride / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: toluene; methanol 2: sodium borohydride / methanol 3: 78 percent / dimethylformamide; H2O / 4 h / 110 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 3 h / 165 °C 2: 6N aq. HCl / 16 h / Heating | ||
Multi-step reaction with 2 steps 1: 175 °C 2: aqueous hydrochloric acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 82 percent / 15percent sodium hydroxide / H2O / 1 h / 0 °C 2: 80 percent / polyphosphoric ester, phenyl sulfide / CHCl3 / 60 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzene; diethyl ether 2: HCl / tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; aq. sodium hydroxide; triethylamine In dichloromethane | 7 N-[1-(benzyl)-2-(phenyl)-ethyl]-cis-2-Octyl-cyclopropanoctanamide STR19 EXAMPLE 7 N-[1-(benzyl)-2-(phenyl)-ethyl]-cis-2-Octyl-cyclopropanoctanamide STR19 To a cooled solution of 2.0 g (cis)-2-octylcyclopropanoctanoic acid in 70 ml methylene chloride at -20° is added first 0.707 g triethylamine and then dropwise 0.732 g ethylchloroformate. The reaction mixture is then allowed to come to room temperature and stirred for 1 hours. Then 1.5 g of 1-benzyl-2-(phenyl)ethylamine is added, and the reaction mixture stirred for 16 hours. The reaction mixture is then extracted a few times with 2 N hydrochloric acid, then with 2 N aq. sodium hydroxide sol. and washed several times with saturated aq. sodium chloride. The organic phase is then dried over anh. sodium sulphate filtered and evaporated i.v. to dryness to obtain a residue, which upon crystallization from pentane yields the title product (m.p. 40°-45°). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14.3% | at 160℃; for 22h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
16.7 mg | Stage #1: benzhydrylidene aza-propargylglycinyl-proline hydrochloride With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -15℃; for 0.0833333h; Inert atmosphere; Stage #2: 1-benzyl-2-phenylethylamine In tetrahydrofuran at -15℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39.7 mg | Stage #1: benzhydrylidene aza-allylglycinyl-proline hydrochloride With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -15℃; for 0.0833333h; Inert atmosphere; Stage #2: 1-benzyl-2-phenylethylamine In tetrahydrofuran at -15℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47 mg | Stage #1: benzhydrylidene aza-phenylalaninyl-proline hydrochloride With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -15℃; for 0.0833333h; Inert atmosphere; Stage #2: 1-benzyl-2-phenylethylamine In tetrahydrofuran at -15℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11 mg | Stage #1: benzhydrylidene aza-alaninyl-proline hydrochloride With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -15℃; for 0.0833333h; Inert atmosphere; Stage #2: 1-benzyl-2-phenylethylamine In tetrahydrofuran at -15℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-methyl acridinium tetra(3,5-dichlorophenyl)borate In dimethylsulfoxide-d6; 1,2-dichloro-benzene at 100℃; for 24h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With benzotriazol-1-ol; triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 12h; | Step 24: General procedure: To a solution of M-1 (0.81 g, 4.6 mmol), HATU (2.1 g, 5.5 mmol) and HOBt (0.7 g, 5.5 mmol) indry DMF was added the amine or amine hydrochloride (0.6 g, 5.1 mmol) and triethylamine (0.5 g,5.5 mmol) under 0 °C. The mixture was stirred overnight, evaporated and diluted with ethyl acetateor dichloromethane. The organic layer was washed with 1N HCl and finally brine, dried overNa2SO4 and purified by flash chromatography using (petroleum ether/EtOAc = 30:1) as eluent,affording α-keto-β-enamide. (55-68% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76.4% | With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 0 - 25℃; for 2h; | 8.2 Step 2: tert-Butyl(1R,35,5R)-3-((1 ,3-diphenylpropan-2-yl)carbamoyl)-5-methyl-2-azabicycloj3.1.Ojhexane-2-carboxylate (3): To a mixture of 2 (70 mg, 0.33 mmol) and(1 R, 35, 5R)-2-(tert-butoxycarbonyl)-5 -methyl-2-azabicyclo[3. 1. 0]hexane-3 -carboxylicacid (88 mg, 0.36 mmol) in DMF (3 mL) was added DIPEA (86 mg, 0.66 mmol) and HATU(252 mg, 0.66 mmol) at 0 °C and the mixture was stirred at 25 °C for 2 hours. The mixture wasdiluted with ethyl acetate, washed with water and brine, dried over Na2SO4, filtered andconcentrated to dryness. The residue was purified by column chromatography via silica gel (elutedwith petroleum ether: EtOAc= 50: 1 to 1: 1) to afford compound 3 (110 mg, yield 76.4%) as colorless oil. LC/MS (ESI) m/z: 435(M+H)t |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 0 - 25 °C 2: trifluoroacetic acid / dichloromethane / 4 h / 0 - 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: methanol; sodium cyanoborohydride / 20 °C 2: palladium dichloride; L-Pyroglutamic acid; (S)-[1,1']-binaphthalenyl-2,2'-diol; copper(II) bis(trifluoromethanesulfonate); silver carbonate / acetonitrile / 12 h / 80 °C / 760.05 Torr / Schlenk technique |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With pyridine at 20℃; for 1h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With methanol; sodium cyanoborohydride at 20℃; |
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