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CAS No. : | 221681-92-1 | MDL No. : | MFCD18432764 |
Formula : | C9H11N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VGABHBLCCIOEOZ-UHFFFAOYSA-N |
M.W : | 161.20 | Pubchem ID : | 19354457 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.37 |
TPSA : | 43.84 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) : | -6.37 cm/s |
Log Po/w (iLOGP) : | 1.5 |
Log Po/w (XLOGP3) : | 1.29 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 1.15 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.21 |
Solubility : | 1.0 mg/ml ; 0.00621 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.81 |
Solubility : | 2.49 mg/ml ; 0.0155 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.522 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
93% | With 10% Pd/C; hydrogen In methanol at 20℃; | 4.1.3 General procedure for the reduction of nitro groups to amine groups (Procedure C) General procedure: A nitro compound was dissolved in MeOH, and then 10% Pd/C was added. The mixture was stirred at room temperature under hydrogen gas until the initial material was consumed. The crude mixture was filtered through Celite, washed with MeOH, and then concentrated. The product was used for the following step without further purification or was purified by silica gel column chromatography if necessary. |
93 % | With 10% Pd/C; hydrogen In methanol at 20℃; | 4.1.3 General procedure for the reduction of nitro groups to amine groups (Procedure C) General procedure: A nitro compound was dissolved in MeOH, and then 10% Pd/C was added. The mixture was stirred at room temperature under hydrogen gas until the initial material was consumed. The crude mixture was filtered through Celite, washed with MeOH, and then concentrated. The product was used for the following step without further purification or was purified by silica gel column chromatography if necessary. |
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