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CAS No. : | 57401-76-0 | MDL No. : | MFCD04114100 |
Formula : | C7H9N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GCGQBUJYXVSZBS-UHFFFAOYSA-N |
M.W : | 167.17 | Pubchem ID : | 295889 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.52 |
TPSA : | 78.1 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) : | -7.2 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 0.17 |
Log Po/w (WLOGP) : | 0.24 |
Log Po/w (MLOGP) : | -0.27 |
Log Po/w (SILICOS-IT) : | 0.32 |
Consensus Log Po/w : | 0.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.16 |
Solubility : | 11.7 mg/ml ; 0.0699 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 7.17 mg/ml ; 0.0429 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.77 |
Solubility : | 2.86 mg/ml ; 0.0171 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
76% | With ammonium hydroxide In acetonitrile at 20℃; | Ethyl 2-(methylsulfonyl)pyrimidine-5-carboxylate (2.15 g, 9.34 mmol) was dissolved in acetonitrile (11.7 ml), and, with stirring at room temperature, aqueous 32percent ammonium hydroxide (11.36 ml, 93 mmol) was added drop wise. A white suspension was obtained after few seconds. Acetonitrile was evaporated and the aqueous suspension was filtered on a buckner funnel. The obtained solid was washed with water (20 ml) and dried affording ethyl 2-aminopyrimidine-5-carboxylate as a white solid (1.192 g, 7.13 mmol, 76percent yield, MS/ESI+ 168.1 [MH]+). |
76% | With ammonium hydroxide In water; acetonitrile at 20℃; | Ethyl 2-(methylsulfonyl)pyrimidine-5-carboxylate (2.15 g, 9.34 mmol) was dissolved in acetonitrile (1 1.7 ml) and, stirring at room temperature, aqueous 32percent ammonium hydroxide (1 1.36 ml, 93 mmol) was added drop wise. A white suspension was obtained after few seconds. Acetonitrile was evaporated and the aqueous suspension was filtered on a buckner funnel. The obtained solid was washed with water (20 ml) and dried affording ethyl 2-aminopyrimidine-5- carboxylate as a white solid (1.192 g, 7.13 mmol, 76percent yield, MS/ESI+ 168.1 [MH] +). |
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