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) ]} | {[ 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. : | 137266-85-4 | MDL No. : | MFCD16660804 |
Formula : | C14H18ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HOHVYELQJJOFTN-UHFFFAOYSA-N |
M.W : | 267.75 g/mol | Pubchem ID : | 59526760 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 75.58 |
TPSA : | 29.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 2.99 |
Log Po/w (XLOGP3) : | 2.17 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 2.38 |
Log Po/w (SILICOS-IT) : | 3.2 |
Consensus Log Po/w : | 2.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.72 |
Solubility : | 0.513 mg/ml ; 0.00192 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.42 |
Solubility : | 1.01 mg/ml ; 0.00377 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.46 |
Solubility : | 0.00928 mg/ml ; 0.0000347 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 | UN#: | 2811 |
Hazard Statements: | H301-H311-H331-H341 | 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 |
---|---|---|
In ethanol; for 20h;Heating / reflux; | A solution of sodium ethoxide (21 % wt. in ethanol, 66.3 ml_, 205.0 mmol) in ethanol (70 ml_) was added to a solution of the compound described in Preparation 2 (50.4 g, 195.0 mmol) in ethanol (210 ml_) at 0C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 ml_) and dichloromethane (300 ml_). The aqueous layer was re-extracted with dichloromethane (100 ml_) and the combined organic solution was then dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 ml_) was treated with a solution of hydrogen chloride in diethyl ether (1 M, 250 ml_) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g.1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
for 20h;Heating / reflux; | Preparation 3 Ethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate hydrochloride A solution of sodium ethoxide (21% wt. in ethanol, 66.3 mL, 205.0 mmol) in ethanol (70 mL) was added to a solution of 1-benzyl-3,3-bis(chloromethyl)azetidin-2-one (50.4 g, 195.0 mmol) (Preparation 2) in ethanol (210 mL) at 0 C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 mL) and dichloromethane (300 mL). The aqueous layer was re-extracted with dichloromethane (100 mL) and the combined organic solution was dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 mL) was treated with a solution of hydrogen chloride in diethyl ether (1M, 250 mL) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g. 1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In diethyl ether; dichloromethane; | Preparation 3 Ethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate hydrochloride A solution of sodium ethoxide (21% wt. in ethanol, 66.3 mL, 205.0 mmol) in ethanol (70 mL) was added to a solution of 1-benzyl-3,3-bis(chloromethyl)azetidin-2-one (50.4 g, 195.0 mmol) (Preparation 2) in ethanol (210 mL) at 0 C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 mL) and dichloromethane (300 mL). The aqueous layer was re-extracted with dichloromethane (100 mL) and the combined organic solution was dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 mL) was treated with a solution of hydrogen chloride in diethyl ether (1M, 250 mL) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g. 1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+ | |
With hydrogenchloride; In diethyl ether; dichloromethane; | A solution of sodium ethoxide (21 % wt. in ethanol, 66.3 ml_, 205.0 mmol) in ethanol (70 ml_) was added to a solution of the compound described in Preparation 2 (50.4 g, 195.0 mmol) in ethanol (210 ml_) at 0C. The mixture was stirred at reflux for 20 hours and then partitioned between water (200 ml_) and dichloromethane (300 ml_). The aqueous layer was re-extracted with dichloromethane (100 ml_) and the combined organic solution was then dried over magnesium sulfate and concentrated under reduced pressure to afford an orange oil. A solution of the oil in dichloromethane (100 ml_) was treated with a solution of hydrogen chloride in diethyl ether (1 M, 250 ml_) and the resulting gummy precipitate was triturated with ethyl acetate to afford the title compound as a white solid in 73.2% yield, 43.5 g.1H NMR (400 MHz, CD3OD) delta: 1.32 (t, 3H), 4.11 (s, 2H), 4.31 (m, 4H), 4.47 (m, 4H), 7.51 (m, 5H); LRMS APCI m/z 268 [MH]+ |
[ 103491-30-1 ]
Ethyl 1-benzylazetidine-3-carboxylate
Similarity: 0.86
[ 127137-03-5 ]
Ethyl 3-(dibenzylamino)-2,2-dimethylpropanoate
Similarity: 0.84
[ 642411-11-8 ]
Diethyl 1-benzylazetidine-3,3-dicarboxylate
Similarity: 0.83
[ 103491-29-8 ]
Methyl 1-benzylazetidine-3-carboxylate
Similarity: 0.82
[ 1261233-80-0 ]
3-Chlorobenzyl 1-(3-chlorobenzyl)azetidine-3-carboxylate
Similarity: 0.80
[ 1261233-80-0 ]
3-Chlorobenzyl 1-(3-chlorobenzyl)azetidine-3-carboxylate
Similarity: 0.80
[ 1189664-19-4 ]
Ethyl 1-(3-chlorobenzyl)piperidine-3-carboxylate hydrochloride
Similarity: 0.77
[ 414889-03-5 ]
Ethyl 1-(3-chlorobenzyl)piperidine-3-carboxylate
Similarity: 0.77
[ 842977-20-2 ]
1-(4-Chlorobenzyl)azetidine-3-carboxylic acid
Similarity: 0.73
[ 1353959-32-6 ]
2,6-Dichlorobenzyl 1-(2,6-dichlorobenzyl)azetidine-3-carboxylate
Similarity: 0.73
[ 103491-30-1 ]
Ethyl 1-benzylazetidine-3-carboxylate
Similarity: 0.86
[ 127137-03-5 ]
Ethyl 3-(dibenzylamino)-2,2-dimethylpropanoate
Similarity: 0.84
[ 642411-11-8 ]
Diethyl 1-benzylazetidine-3,3-dicarboxylate
Similarity: 0.83
[ 103491-29-8 ]
Methyl 1-benzylazetidine-3-carboxylate
Similarity: 0.82
[ 1261233-80-0 ]
3-Chlorobenzyl 1-(3-chlorobenzyl)azetidine-3-carboxylate
Similarity: 0.80
[ 103491-30-1 ]
Ethyl 1-benzylazetidine-3-carboxylate
Similarity: 0.86
[ 642411-11-8 ]
Diethyl 1-benzylazetidine-3,3-dicarboxylate
Similarity: 0.83
[ 103491-29-8 ]
Methyl 1-benzylazetidine-3-carboxylate
Similarity: 0.82
[ 1261233-80-0 ]
3-Chlorobenzyl 1-(3-chlorobenzyl)azetidine-3-carboxylate
Similarity: 0.80
[ 887591-82-4 ]
Ethyl 1-benzhydrylazetidine-3-carboxylate
Similarity: 0.77