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CAS No. : | 2799-21-5 | MDL No. : | MFCD00145220 |
Formula : | C4H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JHHZLHWJQPUNKB-SCSAIBSYSA-N |
M.W : | 87.12 | Pubchem ID : | 2759337 |
Synonyms : |
|
Num. heavy atoms : | 6 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 27.11 |
TPSA : | 32.26 Ų |
GI absorption : | Low |
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) : | -7.32 cm/s |
Log Po/w (iLOGP) : | 1.26 |
Log Po/w (XLOGP3) : | -0.69 |
Log Po/w (WLOGP) : | -1.04 |
Log Po/w (MLOGP) : | -0.57 |
Log Po/w (SILICOS-IT) : | 0.52 |
Consensus Log Po/w : | -0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.05 |
Solubility : | 98.8 mg/ml ; 1.13 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.49 |
Solubility : | 268.0 mg/ml ; 3.07 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.13 |
Solubility : | 64.4 mg/ml ; 0.74 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
98% | With hydrogen In methanol for 2h; | |
96% | With hydrogen In methanol at 60℃; for 72h; | 2.1 Two 8 L Parr reactors were purged with nitrogen, and charged with (0.25 kg, 10 wt %) 20% PdOH/C. The system was once more purged with nitrogen and placed under vacuum. A solution of (2.50 kg, 14.1 mol) 3-hydroxypyrrolidine (1) in (15.3 L, 4.5 vol) MeOH was then charged and the system was purged with nitrogen once more. The solution was then placed under an atmosphere of hydrogen (100 psi) and warmed to 60+/-° C. and stirred for three days and was deemed complete by GC & TLC analysis (20% methanol/DCM, ninhydrin stain). The reactors were emptied and rinsed with 4 L MeOH. The reaction mixture and reactor rinses were filtered through celite and concentrated to afford 1.18 kg of 2 in 96% yield (theoretical yield=1.23 kg, GC purity=97.1%). |
88% | With hydrogen In ethanol; acetic acid for 6h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate In N,N-dimethyl-formamide at 55℃; for 18h; | 22 5.1.22 4-Amino-6-{4-[trans-4-(2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]phenyl}-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5(6H)-one (33); General procedure: A solution of 1 (12 mg, 0.03 mmol), pyrrolidine (5 mg, 0.08 mmol) and O-benzotriazole-N,N,N',N'-tetramethyl-uronium-hexafluoro-phosphate (12 mg, 0.04 mmol) in dimethylformamide (0.4 mL) was heated at 55 °C for 18 h. Chromatography on silica gel (4 g, 1-5% methanol/dichloromethane) afforded the title compound as a white solid, 7 mg. 1H NMR (400 MHz, chloroform-d) δ 8.24 (s, 1H) 8.15 (br s, 1H) 7.10-7.35 (m, 4H) 5.63 (br s, 1H) 4.60-4.70 (m, 2H) 3.91-4.03 (m, 2H) 3.35-3.49 (m, 4H) 2.39-2.53 (m, 1H) 2.13-2.21 (m, 2H) 1.76-1.98 (m, 9H) 1.38-1.55 (m, 2H) 1.04-1.18 (m, 2H). LCMS (ESI) m/z: 450.4 (M+H). |
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