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CAS No. : | 607-69-2 | MDL No. : | MFCD04086742 |
Formula : | C8H5ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CNGRGEDXKHIFIL-UHFFFAOYSA-N |
M.W : | 180.59 | Pubchem ID : | 135443232 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.37 |
TPSA : | 45.75 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 1.58 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.72 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.189 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.83 |
Solubility : | 0.27 mg/ml ; 0.00149 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.85 |
Solubility : | 0.0255 mg/ml ; 0.000141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
91.9% | With sodium hydroxide In tetrahydrofuran; water at 20℃; | The (6mL) 2,4-dichloro-quinazoline (0.72g, 3.62mmol) was dissolved in tetrahydrofuran, followed by addition of aqueous sodium hydroxide (8mL, 1mol / L), the reaction stand at room temperature overnight. The reaction was stopped by adding acetic acid to adjust the pH 5-6, filtered and the filtrate evaporated to dryness to give the title compound as a yellow solid (0.60g, 91.9percent). |
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