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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 1021871-28-2 | MDL No. : | MFCD18260979 |
Formula : | C7H9N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OZZGFHIDEHLFCN-UHFFFAOYSA-N |
M.W : | 151.17 | Pubchem ID : | 66878280 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.7 |
TPSA : | 82.0 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | 0.3 |
Log Po/w (WLOGP) : | 0.08 |
Log Po/w (MLOGP) : | -0.26 |
Log Po/w (SILICOS-IT) : | 0.22 |
Consensus Log Po/w : | 0.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.3 |
Solubility : | 7.51 mg/ml ; 0.0497 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.58 |
Solubility : | 3.93 mg/ml ; 0.026 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.62 |
Solubility : | 3.58 mg/ml ; 0.0237 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.48 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338 | UN#: | 2811 |
Hazard Statements: | H301-H317-H319 | Packing Group: | Ⅲ |
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 |
---|---|---|
In N,N-dimethyl-formamide at 100℃; for 6h; | 155 Example 155 1-(3-chlorobenzyl)-2-imino-5-methyl-1,2-dihydropyridine-3-carboxamide hydrobromide To a solution of 2-amino-5-methylnicotinamide (0.15 g) in N,N-dimethylformamide (3 ml) was added 3-chlorobenzylbromide (0.31 g), and the mixture was stirred at 100°C for 6 hr. The reaction mixture was diluted with ethyl acetate. The precipitate was collected by filtration and washed with ethyl acetate. The obtained precipitate was recrystallized from methanol-ethyl acetate to give the title compound (0.15 g). 1H-NMR (DMSO-d6) d ppm 2.24 (3 H, s) 5.51 (2 H, s) 7.13 - 7.22 (1 H, m) 7.38 - 7.48 (3 H, m) 8.07 (1 H, s) 8.31 (1 H, s) 8.44 (1 H, s) 8.49 (1 H, s) 9.11 (2 H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 2-amino-5-methylnicotinamide; 2-(bromomethyl)-4-chloro-1-(methylsulfonyl)benzene In N,N-dimethyl-formamide at 100℃; for 4h; Stage #2: With sodium hydroxide In water Stage #3: With hydrogenchloride In methanol; ethyl acetate | 7 Example 7 1-[5-chloro-2-(methylsulfonyl)benzyl]-2-imino-5-methyl-1,2-dihydropyridine-3-carboxamide hydrochloride To a solution (3 ml) of 2-amino-5-methylnicotinamide (100 mg) in N,N-dimethylformamide was added 2-(bromomethyl)-4-chloro-1-(methylsulfonyl)benzene (220 mg), and the mixture was stirred at 100° C. for 4 hr. The mixture was allowed to cool to room temperature, ethyl acetate was added, and the precipitated crystals were collected by filtration. The obtained crystals were dissolved in 1N sodium hydroxide solution, and the solution was extracted with ethyl acetate. The organic layer was washed with saturated brine, and dried over magnesium sulfate. The solvent was evaporated under reduced pressure. The residue was purified by basic silica gel column chromatography (ethyl acetate: hexane=5:1→ethyl acetate:methanol=10:1). The obtained yellow solid was dissolved in methanol, 4N hydrogen chloride-ethyl acetate solution (1 ml) was added, and the mixture was crystallized from methanol-ethyl acetate to give the title compound (45 mg). 1H NMR (300 MHz, DMSO-d6) δ ppm 2.21 (3H, s), 3.42 (3H, s), 5.81 (2H, s), 6.98 (1H, d, J=1.88 Hz), 7.80 (1H, dd, J=8.48, 2.07 Hz), 8.05-8.16 (3H, m), 8.51 (1H, d, J=1.70 Hz), 8.60 (1H, s), 9.32 (2H, s). |
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