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CAS No. : | 511249-17-5 | MDL No. : | MFCD16620004 |
Formula : | C9H11N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CCQKLBKIVZTVQH-UHFFFAOYSA-N |
M.W : | 161.20 | Pubchem ID : | 53393794 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.21 |
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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.47 |
Log Po/w (XLOGP3) : | 1.19 |
Log Po/w (WLOGP) : | 1.65 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 1.02 |
Consensus Log Po/w : | 1.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.08 |
Solubility : | 1.35 mg/ml ; 0.00835 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.71 |
Solubility : | 3.17 mg/ml ; 0.0196 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.51 |
Solubility : | 0.502 mg/ml ; 0.00311 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.49 |
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: |
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* 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 |
---|---|---|
22% | With lithium trifluoromethanesulfonate In acetonitrile at 50℃; | 5.3 Step 3: Preparation of (R)-methyl 3-(l-ethyl-lH-indazol-5-ylamino)-2-hydroxypropanoate.(R)-Methyl oxirane-2-carboxylate (1.11 mL, 0.0127 mol), l-ethyl-lH-indazol-5- amine (2.05 g, 0.0127 mol) and lithium trifluoromethanesulfonate (1.98 g, 0.0127 mol) in acetonitrile (25 mL) are stirred and heated at 50 0C overnight. The reaction is diluted with ethyl acetate, washed with water and brine, the organic layer dried (Mg2SO4) and evaporated. The residue is purified by flash chromatography (50% EtOAc/Hexanes) to give the title compound (0.735 g, 22%); HPLC (SYMMETRY C18 3.5 μM, 4.6 x 30 mm column; gradient elution 2%-98% MeCN with 0.1% TFA over 10 min; 2 mL/min rate): retention time = 2.80 min; MS for C13H17N3O3InZz 264.3(M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With iron; ammonium chloride In ethanol; water at 80℃; for 1h; | 5.2 Step 2: Preparation of 1 -ethyl- lH-indazol-5-amine.Iron powder (5.17 g, 0.0926 mol) is added to a solution of l-ethyl-5-nitro-lH- indazole (4.75 g, 0.0231 mol) and ammonium chloride (12.4 g, 0.231 mol) in ethanol (175 mL) and water (75 mL) at 80 0C. The mixture is vigorously stirred and heated for 1 hour, diluted with dichloromethane (500 mL) and filtered. The organic layer is separated, dried (Mg2SO4) and evaporated to afford the title compound (4.06 g, 99%); HPLC (SYMMETRY Ci8 3.5 μM, 4.6 x 30 mm column; gradient elution 2%-98% MeCN with 0.1% TFA over 10 min; 2 mL/min rate): retention time = 2.52 min; MS for C9HϖN3m/z 162.2(M+H)+. |
91% | With hydrazine In methanol for 3h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In methanol Heating; |
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