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CAS No. : | 73978-41-3 | MDL No. : | MFCD08435843 |
Formula : | C7H9ClN6O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XZHMPUJCSYVIQL-UHFFFAOYSA-N |
M.W : | 228.64 | Pubchem ID : | 2725059 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 57.03 |
TPSA : | 123.83 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) : | -8.35 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.92 |
Log Po/w (WLOGP) : | -0.26 |
Log Po/w (MLOGP) : | -1.14 |
Log Po/w (SILICOS-IT) : | -0.66 |
Consensus Log Po/w : | -0.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.11 |
Solubility : | 17.9 mg/ml ; 0.0785 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.2 |
Solubility : | 14.5 mg/ml ; 0.0635 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.7 |
Solubility : | 4.57 mg/ml ; 0.02 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.26 |
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 |
---|---|---|
45% | With ammonium chloride In water | A. 2,4-Diamino-6-(hydroxymethyl)-pteridine hydrochloride To a solution of 42.8 g (0.167 mol) of 2,4,5,6-tetraminopyrimidine sulfate monohydrate, which had been recrystallized from boiling 1N sulfuric acid, in 700 ml of boiling water was added gradually a solution of 40.7 g (0.167 mol) of barium chloride dihydrate in 100 ml water. After a short period of digestion, the mixture was filtered from the precipitated barium sulfate, the filtrate was stirred with 5 g of decolorizing carbon and filtered again. This solution was added to a stirred mixture of 426 g of ammonium chloride, 26.3 g (0.167 mol) of cysteine hydrochloride, 46.6 g (0.259 mol) of dihydroxyacetone dimer and 970 mol of water in a 3-l three-necked flask equipped with a stirrer and a glass-fitted gas inlet tube. The resulting mixture was stirred for 67 hours at room temperature during which time a slow stream of oxygen was passed through the mixture via the gas inlet tube. The product, 2,4-diamino-6-(hydroxymethyl)-pteridine hydrochloride, separates as a tan solid which was collected by suction filtration, washed with water, and air dried; yield, 17.2 g (45percent). |
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