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CAS No. : | 1146970-26-4 | MDL No. : | MFCD18802343 |
Formula : | C7H7ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BJOJWDWNAMHDKG-UHFFFAOYSA-N |
M.W : | 154.60 | Pubchem ID : | 56958298 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.34 |
TPSA : | 24.92 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) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 1.6 |
Log Po/w (XLOGP3) : | 1.83 |
Log Po/w (WLOGP) : | 1.13 |
Log Po/w (MLOGP) : | 1.49 |
Log Po/w (SILICOS-IT) : | 2.35 |
Consensus Log Po/w : | 1.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.622 mg/ml ; 0.00402 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.97 |
Solubility : | 1.64 mg/ml ; 0.0106 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.23 |
Solubility : | 0.0915 mg/ml ; 0.000592 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
82.6% | With manganese(IV) oxide In toluene at 60℃; for 3 h; | (6) The 5-chloro-7-azaindoline obtained in step (5), manganese dioxide was added to toluene, 5-chloro-7-azaindoline,Manganese dioxide, toluene weight ratio of 17:45:80, heated to 60 ° C and refluxed for 3 hours, cooled to room temperature after the product was filtered,The filter cake was washed three times with trichloromethane. The combined filtrates were evaporated to dryness and recrystallized from methyl acetate to give 5-chloro-7-azaindole. |
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