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CAS No. : | 6905-47-1 | MDL No. : | MFCD09909689 |
Formula : | C5H7N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YGFNVCMGUHJLRU-UHFFFAOYSA-N |
M.W : | 125.13 | Pubchem ID : | 4868193 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.93 |
TPSA : | 61.03 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) : | -6.54 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 0.73 |
Log Po/w (WLOGP) : | 0.08 |
Log Po/w (MLOGP) : | -0.9 |
Log Po/w (SILICOS-IT) : | 0.2 |
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) : | -1.5 |
Solubility : | 3.93 mg/ml ; 0.0314 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 3.21 mg/ml ; 0.0257 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.38 |
Solubility : | 5.24 mg/ml ; 0.0419 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.45 |
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 |
---|---|---|
80% | With sodium methylate In methanol | Pre Step A 6-(Methyloxy)-2-pyrazinamine A mixture of 6-chloro-2-pyrazinamine (200 mg, 1.544 mmol) and sodium methoxide (250 mg, 4.63 mmol) in methanol (3.9 ml) was heated to 130° C. via a microwave reactor for 60 min. The crude product mixture was purified by RP-HPLC to give 6-(methyloxy)-2-pyrazinamine (154 mg, 1.231 mmol, 80percent yield). MS (ES+) m/z 125.8 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Stage #1: With sodium hydride In dimethyl sulfoxide; mineral oil at 20℃; for 0.5 h; Inert atmosphere Stage #2: at 80℃; for 2 h; Inert atmosphere |
To a mixture of MeOH (6 mL) in DMSO (12 mL) was added slowly NaH (1.2 g of 60percent in oil, 30 mmol) and stirred at room temperature for 30 min. 2-amino-6-chloropyrazine (1.29 g, 10 mmol) was added to the mixture portionwise and heated at 80 °C for 2 h. The reaction mixture was cooled, water was added and extracted with ethyl acetate. The organic layer was washed with brine, dried over MgSO4, filtered and concentrated. The residue was purified bycolumn chromatography to give 2-amino-6-methoxypyrazine (888 mg, 71percent) as a slightly yellow solid. 1H NMR (200 MHz, CDCl3) δ 7.60 (s, 1H), 7.55 (s, 1H), 4.44 (br, 2H), 3.90 (s, 3H); 2-amino-6-methoxyprazine (186 mg, 1.45 mmol) was dissolved in MeOH. To the solution was added N-bromo-succinimide (568 mg, 3.19 mmol) and stirred at room temperature for 30 min. The reaction mixture was concentrated via vacuo, ethyl acetate was added and washed with water. The organic layer was dried over MgSO4, filtered and concentrated. The residue was purified by column chromatography to give a product 1e (242 mg, 59percent). 1H NMR (200 MHz, CDCl3) δ4.91 (br, 2H), 3.96 (s, 3H); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 16 h; | To a solution of 6-methoxypyrazin-2-amine (3 g, 24 mmol) in dry DMF (35 mL), N-chlorosuccinimide (3.2 g, 24 mmol) was added. The reaction mixture was stirred at room temperature for 16 h then waspoured into ice and brine (130 mL). The aqueous solution was extracted with ethyl acetate (3 x 120 mL), the organic phase was washed with 5percent solution of LiCI, dried over Na2SO4 and evaporated under reduced pressure. The crude was purified by SNAP-340-NH (cyclohexane/ethyl acetate from 95:5 up to 8:2) and by SNAP1 00-Si-OH (eluting with DCM)to afford the title intermediate (1.98 g, 12.5 mmol, 52percent yield). LC-MS (M-H) = 160.1 |
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