There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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 | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 942199-59-9 | MDL No. : | MFCD16041567 |
Formula : | C8H3ClF3NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YKHLEJBYHQQAMZ-UHFFFAOYSA-N |
M.W : | 269.63 | Pubchem ID : | 54592428 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.24 |
TPSA : | 66.31 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 1.54 |
Log Po/w (XLOGP3) : | 2.55 |
Log Po/w (WLOGP) : | 4.74 |
Log Po/w (MLOGP) : | 1.92 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.26 |
Solubility : | 0.147 mg/ml ; 0.000545 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.59 |
Solubility : | 0.0693 mg/ml ; 0.000257 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.91 |
Solubility : | 0.033 mg/ml ; 0.000122 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.21 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
41% | With pyridine; In dichloromethane; at 0 - 20℃; for 17.0h; | Step 3: (S)-N-(l-(3-(4-cyano-3-(trifluoromethyl)phenylsulfonamido)phenyl)- 2-(pyrrolidin-l -yl)ethyl)-2-(3,4-dichlorophenyl)-N-methylacetamide, hydrochloride salt. [0075] N-[(15 -l-(3-Aminophenyl)-2-(pyrrolidin-l-yl)ethyl]-2-(3,4-dichlorophenyl)- N-methylacetamide (2) (0.12 g, 0.30 mmol) was dissolved in dichloromethane (6 mL) and anhydrous pyridine (0.18 mL, 2.27 mmol). To the cooled (0 C) yellow solution there was added dropwise 4-cyano-3-(trifluoromethyl)benzene-l-sulfonyl chloride (0.21 g, 0.75 mmol) in dichloromethane (1 mL). The yellow reaction mixture was stirred at 0 C, and the color turned orange. The reaction mixture was allowed to equilibrate to room temperature. After approximately 17 hours at room temperature, the reaction mixture was diluted with dichloromethane (25 mL) and followed by the addition of water (30 mL). The aqueous portion was extracted with dichloromethane (2 x 15 mL). In five separate washing steps, the combined organic portions were washed in the following sequence: a IN hydrochloric acid wash, a water wash, a saturated sodium bicarbonate wash, a second water wash and a brine wash (35 mL each). The organic portion was dried over anhydrous sodium sulfate, filtered, concentrated and purified by chromatography to give 0.08 g (41%) (S)-N-(l-(3-(4-cyano-3- (trifluoromethyl)phenylsulfonamido)phenyl)-2-(pyrrolidin-l-yl)ethyl)-2-(3,4- dichlorophenyl)-N-methylacetamide as a yellow oil. XH NMR (500 MHz, CDC13): delta 6.89 - 8.09 (m, 10H), 5.89 (m, 1H), 3.59 - 3.75 (m, 2H), 3.12 (m, 1H), 2.68 (m, 4H), 2.50 (m, 2H), 1.14 (m, 3H); MS (EI) for C29H27CI2F3N4O3S: 639(MH+). [0076] The compound was converted into the hydrochloride salt by dissolving the oil in acetonitrile and adding IN hydrochloric acid. The solution was lyopholized to give the hydrochloride salt as an off-white powder. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With hydrogenchloride; copper(l) iodide; thionyl chloride; sodium nitrite; In water; acetone; at 0 - 20℃; for 1h; | Anhydrous cuprous chloride (0.3 g, 0.003 mol, 0.011 eq.) Was added to 500 ml of water, and 80 ml of dichlorosulfoxide was added dropwise under an ice-water bath, and rt overnight to obtain solution a;4-amino-2- (trifluoromethyl) benzonitrile (50.0 g, 0.269 mol, 1.0 eq.)Add 260ml of concentrated hydrochloric acid and 50ml of acetone in an ice water bath.Add sodium nitrite (20.4g, 0.296mol,1.1eq.) Dissolved in 20ml of water, stirred at 0 C for 30min,Get reaction solution a;Then add the reaction solution a dropwise to the solution a, and react at room temperature for 30 minutes.TLC monitors for complete response. |
[ 777-44-6 ]
3-(Trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.89
[ 2991-42-6 ]
4-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.89
[ 39234-86-1 ]
3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.87
[ 1682-10-6 ]
4-Fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.82
[ 776-04-5 ]
2-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.82
[ 777-44-6 ]
3-(Trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.89
[ 2991-42-6 ]
4-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.89
[ 39234-86-1 ]
3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.87
[ 1682-10-6 ]
4-Fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.82
[ 776-04-5 ]
2-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.82
[ 777-44-6 ]
3-(Trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.89
[ 2991-42-6 ]
4-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.89
[ 39234-86-1 ]
3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.87
[ 1682-10-6 ]
4-Fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.82
[ 776-04-5 ]
2-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.82
[ 777-44-6 ]
3-(Trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.89
[ 2991-42-6 ]
4-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.89
[ 39234-86-1 ]
3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.87
[ 1682-10-6 ]
4-Fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.82
[ 776-04-5 ]
2-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.82
[ 49584-26-1 ]
4-Cyanobenzenesulfonyl chloride
Similarity: 0.77
[ 1101120-80-2 ]
5-Cyano-2-fluorobenzene-1-sulfonyl chloride
Similarity: 0.73
[ 213130-43-9 ]
3-Chloro-4-cyanobenzene-1-sulfonyl chloride
Similarity: 0.68
[ 942199-56-6 ]
2-Chloro-5-cyanobenzene-1-sulfonyl chloride
Similarity: 0.67
[ 1261573-04-9 ]
2-Cyano-5-methoxybenzene-1-sulfonyl chloride
Similarity: 0.59
[ 777-44-6 ]
3-(Trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.89
[ 2991-42-6 ]
4-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.89
[ 39234-86-1 ]
3,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.87
[ 1682-10-6 ]
4-Fluoro-3-(trifluoromethyl)benzene-1-sulfonyl chloride
Similarity: 0.82
[ 776-04-5 ]
2-(Trifluoromethyl)benzenesulfonyl chloride
Similarity: 0.82