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CAS No. : | 192385-99-2 | MDL No. : | MFCD02258132 |
Formula : | C11H19NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BUEPEVBYNBQNED-UHFFFAOYSA-N |
M.W : | 229.27 | Pubchem ID : | 3564732 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 59.16 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.34 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 1.92 |
Log Po/w (WLOGP) : | 1.76 |
Log Po/w (MLOGP) : | 1.03 |
Log Po/w (SILICOS-IT) : | 0.55 |
Consensus Log Po/w : | 1.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.14 |
Solubility : | 1.66 mg/ml ; 0.00723 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.13 |
Solubility : | 0.169 mg/ml ; 0.000738 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.14 |
Solubility : | 16.6 mg/ml ; 0.0724 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.03 |
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 |
---|---|---|
With dmap; N-ethyl-N,N-diisopropylamine; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxybenzotriazol-hydrate; triethylamine / dichloromethane / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / Inert atmosphere 3: sodium hydroxide / ethanol / 70 °C / Inert atmosphere 4: triethylamine / dichloromethane / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxybenzotriazol-hydrate; triethylamine / dichloromethane / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / Inert atmosphere 3: sodium hydroxide / ethanol / 70 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxybenzotriazol-hydrate; triethylamine / dichloromethane / Inert atmosphere 2: hydrogenchloride / methanol; 1,4-dioxane / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-hydroxybenzotriazol-hydrate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane Inert atmosphere; | N-(3-chloro-4-fluorophenyl)-3-(4-fluorobenzyl)-4-oxotetrahydropyrimidine-1(2H)-carboxamide (21) General procedure: 4-fluorobenzylamine (0.264mmol), EDC·HCl (51mg,0.264mmol), HOBt·H2O (40 mg, 0.264mmol), and excesstriethylamine was added to Boc-beta-Ala-OH (50mg,0.264mmol) in 2 mL DCM. The reaction was stirred overnight.After diluting with EtOAc, the reaction mixture waswashed with saturated aqueous NaHCO3 and then brine. Theorganic phase was dissolved in 1:1 MeOH to 4M HCl indioxane for several hours and then concentrated down. Afterdrying on high vacuum overnight, the intermediate wasrefluxed in EtOH at 70 °C overnight with paraformaldehyde(10mg, 0.343mmol) and 10 N aqueous NaOH (42 μL,0.422mmol). The finished reaction was diluted with EtOAcand washed with brine twice. The organic phase was redissolvedin DCM with excess Et3N to react with phenyl (3-chloro-4-fluorophenyl)carbamate, which was synthesized byreacting 3-chloro-4-fluoroaniline with 1.2 eq of phenylchloroformate in 1:1 EtOAc to saturate aqueous NaHCO3overnight and then purifying the concentrated organic phasewith CombiFlash or HPLC. The reaction was diluted withEtOAc and washed with 2 M HCl thrice, saturated aqueousNaHCO3 once, and brine once. The desired product 21(15.7mg, 16%) was obtained after HPLC separation. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere; | 5.A Step A - synthesis of compound 30b To a mixture of compound 30a (150 mg, 0.654 mmol) in THF (3 mL), under argon atmosphere at 0 °C, was added BH3*DMS (2M in THF, 0.654 mL, 1.308 mmol) dropwise. The resulting reaction was allowed to stir for 3 hours at room temperature, then the reaction was quenched with MeOH (2 mL), and concentrated in vacuo to provide compound 30b, which was used without further purification. MS: mz = 216.3 [M + H], | |
With dimethylsulfide borane complex In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere; | 5.A Step A - synthesis of compound 30b To a mixture of compound 30a (150 mg, 0.654 mmol) in THF (3 mL), under argon atmosphere at 0 °C, was added BH3*DMS (2M in THF, 0.654 mL, 1.308 mmol) dropwise. The resulting reaction was allowed to stir for 3 hours at room temperature, then the reaction was quenched with MeOH (2 mL), and concentrated in vacuo to provide compound 30b, which was used without further purification. MS: mz = 216.3 [M + H], |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: dimethylsulfide borane complex / tetrahydrofuran / 3 h / 0 - 20 °C / Inert atmosphere 2: hydrogenchloride / dichloromethane; 1,4-dioxane / 1 h / 20 °C |
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