Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 33630-99-8 | MDL No. : | MFCD02752887 |
Formula : | C5H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VTSFNCCQCOEPKF-UHFFFAOYSA-N |
M.W : | 110.11 | Pubchem ID : | 322353 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 31.47 |
TPSA : | 58.88 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) : | -7.16 cm/s |
Log Po/w (iLOGP) : | 0.78 |
Log Po/w (XLOGP3) : | -0.26 |
Log Po/w (WLOGP) : | -0.03 |
Log Po/w (MLOGP) : | -0.4 |
Log Po/w (SILICOS-IT) : | 0.87 |
Consensus Log Po/w : | 0.19 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.91 |
Solubility : | 13.4 mg/ml ; 0.122 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.52 |
Solubility : | 33.4 mg/ml ; 0.303 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.51 |
Solubility : | 3.4 mg/ml ; 0.0309 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
100% | With hydrogen In methanol at 20℃; for 3 h; | a) Synthesis of 3-amino-pyridin-2-ol In a 500 ml flask, 3-nitro-pyridin-2-ol (1 g, 71.4 mmol) was dissolved in methanol (200 ml), and then added 10percent palladium on active carbon (100 mg, 10 w/w percent). The reaction mixture was stirred for 3 hours under hydrogen atmosphere at room temperature. The resulting reaction solution was filtered on celite and then evaporated under reduced pressure to obtain white solid (800 mg, quantitative yield). 1H-NMR (CD3OD, 300 MHz); δ=6.78-6.73 (m, 2H), 6.23 (t, J=6.5 Hz, 1H). MS (ESI); 111.1 (M++1). |
84% | With hydrogen In methanol; ethanol; ethyl acetate for 16 h; | 3-Aminopyridin-2-ol; To a 500 mL round bottom flask charged with 2-hydroxy-3-nitro pyridine (2 g, 14.2 mmol) was added 2:1 EtOH:MeOH (120 mL). The mixture was stirred for 10 minutes while flushing with N2 gas. 10percent Pd/C (200 mg) was added as a suspension in ethyl acetate (5 mL) and the heterogeneous reaction mixture was stirred under H2 gas for 16 h. The mixture was purged with nitrogen and filtered. The filtrate was evaporated and dried to give 3- aminopyridn-2-ol as a pink solid (1.31 g, 84percent). Mp: 124-1250C. LC/MS m/z 111 (M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With sodium carbonate In tetrahydrofuran; water at 0 - 20℃; | The amine (64.5 g, 586 mmol , 1.0 Eq) was dissolved in THF (1.6 L) and a solution of Na2CO3 (68.3 g, 644 mmol, 1.1 Eq) in water (800 mL) was added. The reaction was cooled to 0 0C with an ice-bath and benzyl chloroformate (92 mL, 644 mmol, 1.1 Eq) was added drop wise over 30 minutes with vigorous stirring. After addition was complete the reaction was allowed to warm to ambient overnight. The mixture was diluted with water (5 L) and stirred for 30 minutes. The resultant precipitate was removed by filtration. This solid was dissolved in DCM (5 L) with gentle warming and the EPO <DP n="41"/>resultant solution washed with water (2 x 1 L) and brine (1 x 1 L) . The organic layer was dried over Na2SO4 and concentrated in vacuo to give the desired product as a pink solid (120.4 g, 423 mmol, 84percent). |
80% | With sodium carbonate In tetrahydrofuran at 20 - 25℃; for 24.0833 h; | To a mixture of 3-aminopyridin-2(1H)-one (3.25 g, 29.5 mmol) and sodium carbonate (6.26 g, 59.0 mmol) in tetrahydrofuran (100 mL) at rt was added benzylcarbonochloridate (5.27 mL, 36.9 mmol) over 5 mm. The mixture was stirred at rt for 24diluted with ethyl acetate (150 mL), and filtered through Celite®. The filtrate was concentrated under vacuum to a volume of approximate 200 mL, washed with water (40 mL), and dried over anhydrous Mg504. The solution was concentrated under vacuum to a volume of approximate 50 mL. The precipitating material (the first crop of product) wascollected as a white solid by suction. The filtrate was concentrated under vacuum to almost dryness. The residue was stirred with diethyl ether (50 mL). The insoluble material (the second crop of product) was collected as a white solid by suction. The two crops of product was combined and dried at 50 °C under vacuum to give the desired product, benzyl (2-oxo-1,2-dihydropyridin-3-yl)carbamate (5.77 g, 23.62 mmol, 80 percentyield), as a white solid. |
[ 1523570-95-7 ]
3-Amino-1-methylpyridin-2(1H)-one hydrochloride
Similarity: 0.90
[ 52334-51-7 ]
3-Amino-5-methylpyridin-2(1H)-one
Similarity: 0.84
[ 1523570-95-7 ]
3-Amino-1-methylpyridin-2(1H)-one hydrochloride
Similarity: 0.90
[ 52334-51-7 ]
3-Amino-5-methylpyridin-2(1H)-one
Similarity: 0.84
[ 2050-85-3 ]
N,N'-(1,2-Phenylene)diacetamide
Similarity: 0.80
[ 1523570-95-7 ]
3-Amino-1-methylpyridin-2(1H)-one hydrochloride
Similarity: 0.90
[ 52334-51-7 ]
3-Amino-5-methylpyridin-2(1H)-one
Similarity: 0.84