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CAS No. : | 20034-00-8 | MDL No. : | MFCD00462582 |
Formula : | C8H7N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZJLPIDVKNQXTKN-UHFFFAOYSA-N |
M.W : | 193.16 | Pubchem ID : | 3744471 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.04 |
TPSA : | 94.73 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) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 0.73 |
Log Po/w (XLOGP3) : | 0.91 |
Log Po/w (WLOGP) : | 0.81 |
Log Po/w (MLOGP) : | -0.58 |
Log Po/w (SILICOS-IT) : | -0.34 |
Consensus Log Po/w : | 0.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.95 |
Solubility : | 2.14 mg/ml ; 0.0111 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.48 |
Solubility : | 0.633 mg/ml ; 0.00327 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.45 mg/ml ; 0.0075 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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 |
---|---|---|
87% | at 130℃; for 3 h; | General procedure: To a mixture of 1a–1c (10 mmol) with glycolic acid (2.28 g, 30 mmol) was added concentrated H3PO4(20 mL). The reaction mixture was refluxed at 130°C for 3 h, then quenched with 20percent NaOH. The respective solid product was collected by filtration. |
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