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CAS No. : | 1190320-08-1 | MDL No. : | MFCD12024574 |
Formula : | C8H6FN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ARIXAZJLBIBWSR-UHFFFAOYSA-N |
M.W : | 163.15 | Pubchem ID : | 46835706 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.9 |
TPSA : | 51.8 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) : | -6.32 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 1.78 |
Log Po/w (MLOGP) : | 1.5 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 1.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.34 |
Solubility : | 0.75 mg/ml ; 0.0046 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.07 |
Solubility : | 1.39 mg/ml ; 0.00849 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.24 |
Solubility : | 0.0941 mg/ml ; 0.000577 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
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 |
---|---|---|
80% | at 200℃; for 1 h; Microwave irradiation; Sealed vial | General procedure: Method A: Benzonitriles were suspended in formamide (40 equiv) and InCl3 (1 equiv), or not, in a sealed vial and were irradiated at 400 W under microwaves. The residue was cooled to room temperature, filtrated, washed with water and dried. |
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