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CAS No. : | 20485-35-2 | MDL No. : | MFCD11100730 |
Formula : | C6H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SQKRQPZSEAOKMK-UHFFFAOYSA-N |
M.W : | 124.14 | Pubchem ID : | 15850356 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 33.93 |
TPSA : | 59.14 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) : | -7.12 cm/s |
Log Po/w (iLOGP) : | 0.71 |
Log Po/w (XLOGP3) : | -0.09 |
Log Po/w (WLOGP) : | 0.09 |
Log Po/w (MLOGP) : | -0.75 |
Log Po/w (SILICOS-IT) : | 0.49 |
Consensus Log Po/w : | 0.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.98 |
Solubility : | 13.0 mg/ml ; 0.105 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.7 |
Solubility : | 24.8 mg/ml ; 0.2 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 4.39 mg/ml ; 0.0354 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.12 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-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 |
---|---|---|
43% | In N,N-dimethyl acetamide; at 130℃; for 1.0h;Microwave irradiation; | Intermediate 1-2-85A solution of intermediate 1 -1 -1 (624 mg, 2.3 mmol) and <strong>[20485-35-2]4-(aminomethyl)pyridin-3-ol</strong> (synthesized according to Leroy et al., Synth. Commun., 1997, 27, 2905) (675 mg, 5.4 mmol) in DMA (10 mL) was heated at 130C for 60 mins using a microwave.Concentrated and purified by silica chromatography gave the Intermediate 1 -2-85 (370 mg, 43%).1 H-NMR (400 MHz ,DMSO-d6), Shift [ppm]= 0.99 (6H), 2.39 (2H), 2.71 (2H), 4.69 (2H), 7.18-7.27 (2H), 7.33-7.41 (2H), 7.41 -7.48 (2H), 8.06 (1 H), 8.18 (1 H), 10.37 (1 H), 14.01 (1 H), 14.69 (1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | In N,N-dimethyl acetamide; at 120℃; for 2.5h;Inert atmosphere; | A mixture of <strong>[20485-35-2]4-(aminomethyl)pyridin-3-ol</strong> (CAS: 20485-35-2, 75 g, 0.604 mol) and Lambda/-(3-fluoro-2-methoxy-phenyl)-4-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (intermediate 5-7, 150 g, 0.506 mol) in DMA (1.2 L) was stirrred at 120 C for 2.5 h under nitrogen. The mixture was concentrated in vacuum to remove most of solvent. The dark brown solution was slowly added to EtOAc (8 L) with stirring. The resulting mixture was washed with water (2.5 L) and brine (2.5 L x 2). The organic phase was dried over Na2S04, filtered and concentrated in vacuum. The residue was slurried with EtOAc (300 mL) and filtered. The cake was dried in vacuum to afford the title compound (87 g, 47 % yield) as a yellow solid.1H NMR (400 MHz, DMSO-d6): delta = 14.73 (s, 1 H), 13.69 (t, 1 H), 10.28 (s, 1 H), 8.21 -8.13 (m, 2H), 7.67-7.66 (m, 2H), 7.10 (br.s, 1 H), 7.09-7.04 (m, 2H), 4.61 (d, 2H), 3.79 (s, 3H), 3.16 (t, 2H), 2.77 (t, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | In dimethyl sulfoxide; at 100 - 120℃; for 2.0h; | N-(3-chloro-2-methoxyphenyl)-4-hydroxy-2-oxo-1 ,2,5,6-tetrahydropyridine-3- carbothioamide (intermediate 5-32, 1 .14 g, 3.64 mmol) and <strong>[20485-35-2]4-(aminomethyl)pyridin-3-ol</strong> (CAS: 20485-35-2, 587 mg, 4.73 mmol) were given together, mixed well and than heated up to 120 C for 1 h. Substrates did not melt. DMSO (4.0 ml) was added and the mixture stirred at 100 C for 1 h. The product was concentrated and used in the next step without any further purification. |
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