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CAS No. : | 2465-59-0 | MDL No. : | MFCD00056934 |
Formula : | C5H4N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HXNFUBHNUDHIGC-UHFFFAOYSA-N |
M.W : | 152.11 | Pubchem ID : | 135398752 |
Synonyms : |
Oxipurinol;Alloxanthine;NSC 76239
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 35.73 |
TPSA : | 94.92 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) : | -7.14 cm/s |
Log Po/w (iLOGP) : | 0.36 |
Log Po/w (XLOGP3) : | 0.12 |
Log Po/w (WLOGP) : | -0.24 |
Log Po/w (MLOGP) : | -0.96 |
Log Po/w (SILICOS-IT) : | 0.21 |
Consensus Log Po/w : | -0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.46 |
Solubility : | 5.22 mg/ml ; 0.0343 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.67 |
Solubility : | 3.26 mg/ml ; 0.0214 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.0 |
Solubility : | 15.2 mg/ml ; 0.1 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
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 |
---|---|---|
87% | Stage #1: at 20℃; for 0.25 h; Stage #2: at 55 - 110℃; for 5.16667 h; |
To 1,7-dihydro-pyrazolo[3,4-d]pyrimidine-4,6-dione (3) (1.233 mol), phosphorous oxychloride (2.84 mol) was added withstirring at 20 °C. After stirring for 15 min, the mixturewas heated at 55 °C, and triethylamine (2.53 mol) was added over a period of 1 h at a rate that maintains the internal temperature below 65 °C, then mixturewas slowly heated to an internal temperature of 85 °C for 10 min and then heated at 108-110 °C for 4 h to obtain a clear brown-yellow solution. The reaction mixture was cooled to an internal temperature of 40 °C and warm water was added over aperiod of 30-40 min. The solid was collected by filtration to afford pure 4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine (4) as light yellow solid; (5.35 g, 87percent); mp: 173-175 °C. |
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