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. : | 960283-58-3 | MDL No. : | MFCD11101258 |
Formula : | C10H21ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CAKKNXNGNSFBHG-QRPNPIFTSA-N |
M.W : | 236.74 | Pubchem ID : | 45072182 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 70.27 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.69 |
Log Po/w (WLOGP) : | 1.26 |
Log Po/w (MLOGP) : | 1.15 |
Log Po/w (SILICOS-IT) : | 0.6 |
Consensus Log Po/w : | 0.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.58 mg/ml ; 0.00669 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.18 |
Solubility : | 1.57 mg/ml ; 0.00664 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.44 |
Solubility : | 8.62 mg/ml ; 0.0364 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.71 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
Description 1; 1 ,1 -Dimethylethyl (2S)-2-methyl-4-[(4-nitrophenyl)methyl]-1 - piperazinecarboxylate (D1); A mixture of 4-nitrobenzaldehyde (15.1g, O.imol), 1 ,1-dimethylethyl (2S)-2-methyl-1- piperazinecarboxylate hydrochloride (21.3g, 0.09mol), triethylamine (15mL, 0.108mol) and sodium tri(acetoxy)borohydride (42.4g, 0.2mol) in 1 ,2-DCE (50OmL) was stirred at room temperature overnight. Saturated aqueous NaHCO3 solution (20OmL) was added and the mixture stirred for 20-30 minutes. The phases were separated and the aqueous phase was washed with DCM. The combined organics were washed with brine, dried and concentrated. Column chromatography eluting with 0-20% EtOAc/hexane gave the title compound as a pale yellow oil which crystallized on standing (25.61 g). deltaH (CDCI3, 400MHz) 8.19 (2H1 d), 7.53 (2H, d), 4.21 (1 H, br.s), 3.83 (1 H, d), 3.62 (1 H, d), 3.50 (1H, d), 3.13 (1 H, td), 2.74 (1 H, m), 2.54 (1 H, m), 2.20 (1 H, dd), 2.08 (1 H, m), 1.46 (9H, s), 1.25 (3H, d). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Description 79; 1 ,1 -Dimethylethyl (2S)-4-[4-(acetylamino)-2-methylphenyl]methyl}-2-methyl-1 - piperazinecarboxylate (D79); lambda/-(4-Formyl-3-methylphenyl)acetamide (D78) (326 mg, 1.8 mmol), 1 ,1 -dimethylethyl (2S)-2-methyl-1 -piperazinecarboxylate hydrochloride (436 mg, 1.8 mmol), triethylamine (0.282 mL, 2 mmol) and sodium tri(acetoxy)borohydride (781 mg, 3.7 mmol) were stirred together in DCE (15 mL) for 17 h. Saturated aqueous NaHCO3 (15 mL) was added and the reaction mixture stirred for 1 h. The organic layer was separated and washed with water and brine, then dried and concentrated to give the crude product which was purified by chromatography. Elution with 0-100% ethyl acetate/petroleum ether yielded the title compound as a colourless oil (573 mg). deltaH (CDCI3, 400MHz) 7.27 (2H, m), 7.16 (1 H, d), 7.11 (1 H, br.s), 4.17 (1 H, m), 3.78 (1 H, m), 3.36 (2H, s), 3.02 (1H, m), 2.70 (1H, m), 2.56 (1 H, m), 2.36 (3H, s), 2.17 (4H, m), 1.95 (1 H, m), 1.45 (9H, s), 1.18 (3H, d). MS (ES): MH+ 362.3. | ||
1,1 -Dimethylethyl (2S)-4-[4-(acetylamino)-2-methylphenyl]methyl}-2-methyl-1 - piperazinecarboxylate (D6)D5 (326 mg, 1.8 mmol), 1 ,1-dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate hydrochloride (436 mg, 1.8 mmol), triethylamine (0.282 ml_, 2 mmol) and sodium triacetoxyborohydride (781 mg, 3.7 mmol) were stirred together in 1 ,2-DCE (15 ml.) for 17 h. Saturated aqueous NaHCO3 was added and the reaction mixture stirred for 1 h. The organic layer was separated and washed with water and brine, then dried and concentrated. The crude product was purified by chromatography. Elution with 0-100% EtOAc/petroleum ether yielded the title compound as a colourless oil (573 mg). deltaH (CDCI3, 400MHz) 7.28 (2H, m), 7.15 (2H, m), 4.17 (1 H, br.s), 3.76 (1 H, d), 3.36 (2H, s), 3.00 (1 H, m), 2.70 (1 H, d), 2.56 (1 H, d), 2.36 (3H, s), 2.17 (4H, m), 1.95 (1 H, m), 1.45 (9H, s), 1.18 (3H, d). MS (ES+): MH+ 362.3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20.0℃; for 0.166667h; | Description 103; 1 ,1 -Dimethylethyl (2S)-4-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-1 - piperazinecarboxylate (D103); A mixture of crude 1-(bromomethyl)-2-chloro-4-nitrobenzene (D102) (0.391 g), 1 ,1- dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate hydrochloride (0.407 g, 1.72 mmol) and Hunig's base (0.625 ml_, 3.59mmol) in dry DMF (3 mL) was stirred at room temperature for 10 minutes. The reaction mixture was concentrated to give an orange oil which was dissolved in DCM and washed with water (x2) and brine, then dried and concentrated to give an orange oil. Purification by column chromatography eluting with 0-30% EtOAc/pentane gave the title compound as a yellow oil (0.199 g). deltaH (CDCI3, 400MHz) 8.24 (1 H1 d), 8.12 (1 H, dd), 7.77 (1 H, d), 4.24 (1 H, br.s), 3.85 (1 H, d), 3.63 (2H, s), 3.14 (1 H, td), 2.76 (1 H, m), 2.59 (1H, m), 2.33 (1H, dd), 2.18 (1 H, m), 1.47 (9H1 s), 1.28 (3H1 d). MS (ES): MH+ 370/372, |
[ 2061980-49-0 ]
tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride
Similarity: 0.98
[ 129779-30-2 ]
(3R,5S)-rel-tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 180975-66-0 ]
tert-Butyl cis-2,6-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 639068-43-2 ]
tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 2061980-49-0 ]
tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride
Similarity: 0.98
[ 129779-30-2 ]
(3R,5S)-rel-tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 180975-66-0 ]
tert-Butyl cis-2,6-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 639068-43-2 ]
tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 2061980-49-0 ]
tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride
Similarity: 0.98
[ 129779-30-2 ]
(3R,5S)-rel-tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 180975-66-0 ]
tert-Butyl cis-2,6-dimethylpiperazine-1-carboxylate
Similarity: 0.98
[ 639068-43-2 ]
tert-Butyl 3,5-dimethylpiperazine-1-carboxylate
Similarity: 0.98