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CAS No. : | 4414-89-5 | MDL No. : | MFCD07778359 |
Formula : | C8H5N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MUCWDACENIACBH-UHFFFAOYSA-N |
M.W : | 143.15 | Pubchem ID : | 10313195 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.81 |
TPSA : | 52.47 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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 1.03 |
Log Po/w (WLOGP) : | 1.43 |
Log Po/w (MLOGP) : | 0.35 |
Log Po/w (SILICOS-IT) : | 1.99 |
Consensus Log Po/w : | 1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.98 |
Solubility : | 1.49 mg/ml ; 0.0104 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.72 |
Solubility : | 2.72 mg/ml ; 0.019 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.97 |
Solubility : | 0.153 mg/ml ; 0.00107 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.54 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
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 |
---|---|---|
87.6% | With hydrogenchloride In methanol; water at 80℃; for 10 h; | (3) In the reaction flask was added 100 mL of methanol and 100 mL of hydrochloric acid (10 mol / L)28.6 g of 3-cyano-7-azaindole (0.2 mol) was dissolved therein,The reaction at 80 for 10 h.The reaction was complete to remove methanol,Add 100 mL of water,Neutralized with saturated sodium bicarbonate solution to pH = 8,There is a lot of solid generated,The suspension was left to stand at 0 ° C for 3 h,Suction filtration,The solid was washed with distilled water,dry,Recrystallization from ethyl acetate / petroleum ether gave 30.8 g of methyl 7-azaindole-3-carboxylate,Yield 87.6percent. |
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