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CAS No. : | 1343476-44-7 | MDL No. : | MFCD32641649 |
Formula : | C15H23N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NNWYWNRCBPYLML-GWCFXTLKSA-N |
M.W : | 293.36 | Pubchem ID : | 68223172 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 81.43 |
TPSA : | 104.45 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) : | -7.79 cm/s |
Log Po/w (iLOGP) : | 2.2 |
Log Po/w (XLOGP3) : | 0.42 |
Log Po/w (WLOGP) : | 0.26 |
Log Po/w (MLOGP) : | 0.46 |
Log Po/w (SILICOS-IT) : | 1.01 |
Consensus Log Po/w : | 0.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.61 |
Solubility : | 7.25 mg/ml ; 0.0247 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.18 |
Solubility : | 1.94 mg/ml ; 0.0066 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.17 |
Solubility : | 0.199 mg/ml ; 0.000678 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.71 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
52% | 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 20℃; for 2h; | |
With 4-methyl-morpholine; N-[(1H-1,2,3-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium tetrafluoroborate In N,N-dimethyl-formamide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 4-methyl-morpholine; N-[(1H-1,2,3-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium tetrafluoroborate / N,N-dimethyl-formamide 2: N,N-dimethyl-formamide | ||
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 6 h / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 5 h / 20 °C | ||
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 5 h / 20 °C |
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 / 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | In N,N-dimethyl-formamide at 20℃; for 6h; | |
86% | In N,N-dimethyl-formamide at 20℃; | 3.2.9 Synthesis of 6-(2,5-dioxo-2,5-dihydro-1h-pyrrole-1-yl)-N-[(s)-1-[(s)-1-[4-(hydroxymethyl) phenyl] amino}-1-oxopropan-2-yl] amino}-3-methyl-1-oxobutan-2-yl] hexanamide (12) Compound 10 (1.5g, 5.1mmol) was completely dissolved in 50mL of N,N-dimethylformamide. Compound 4 (1.89g, 6.1mmol) was added to the mixture and reacted overnight at room temperature. After the reaction, the mixture was concentrated under a reduced pressure and purified via column chromatography (dichloromethane:methanol=50:1 to 10:1 gradient elution). 2.13g of solid compound 12 were obtained at an 86% yield. 1H NMR (400MHz, DMSO-d6): δ 9.86 (s, 1H), 8.15 (d, J=7.0Hz, 1H), 7.82 (d, J=8.7Hz, 1H), 7.52 (d, J=8.5Hz, 2H), 7.21 (d, J=8.5Hz, 2H), 7.00 (s, 2H), 5.10 (t, J=5.7Hz, 1H), 4.41 (d, J=5.6Hz, 2H), 4.38 - 4.33 (m, 1H), 4.15 (dd, J=8.7, 6.9Hz, 1H), 3.37 (s, 2H), 2.20 - 2.09 (m, 2H), 1.98 - 1.90 (m, 1H), 1.55 - 1.39 (m, 4H), 1.28 (d, J=7.1Hz, 3H), 1.20 - 1.12 (m, 2H), 0.83 (dd, J=16.6, 6.8Hz, 6H). ESI m/z: calculated for C25H34N4O6 486.3, found 487.5 [M+H]+. |