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CAS No. : | 84996-40-7 | MDL No. : | MFCD08460070 |
Formula : | C5H8N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LTEALMDLAOASIE-UHFFFAOYSA-N |
M.W : | 124.14 | Pubchem ID : | 16740673 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 35.74 |
TPSA : | 63.83 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) : | -7.23 cm/s |
Log Po/w (iLOGP) : | 0.89 |
Log Po/w (XLOGP3) : | -0.25 |
Log Po/w (WLOGP) : | -0.08 |
Log Po/w (MLOGP) : | -0.9 |
Log Po/w (SILICOS-IT) : | -0.11 |
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) : | -0.88 |
Solubility : | 16.4 mg/ml ; 0.132 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.63 |
Solubility : | 29.0 mg/ml ; 0.233 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.69 |
Solubility : | 2.55 mg/ml ; 0.0205 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H317-H319 | 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 copper(II) sulfate In water at 120℃; for 3 h; Microwave irradiation | A mixture of 25 (5.20 g, 40.1 mmol) and CuSO4 (640 mg, 4.01 mmol) in 12 M methanamine aqueous solution (40.0 mL, 480 mmol) was stirred at 120 °C for 3 h under microwave irradiation. The reaction mixture was allowed to cool to room temperature and concentrated in vacuo. The residue was purified by flash column chromatography (silica gel, 0-5percent MeOH in CHCl3) to give 26 (3.99 g, 80percent) as a yellow solid. 1H NMR (DMSO-d6) δ 2.81 (d, 3H, J = 4.7 Hz), 5.84 (s, 2H), 6.13 (q, 1H, J = 4.7 Hz), 7.09 (d, 1H, J = 3.1 Hz), 7.23 (d, 1H, J = 3.1 Hz); MS (ESI) m/z 125 [M+H]+. |
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