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CAS No. : | 6433-72-3 | MDL No. : | MFCD01568663 |
Formula : | C11H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KXEKODJGRSIGAU-UHFFFAOYSA-N |
M.W : | 204.23 | Pubchem ID : | 1476606 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 58.79 |
TPSA : | 68.11 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) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 2.47 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 1.5 |
Log Po/w (SILICOS-IT) : | 1.98 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.91 |
Solubility : | 0.252 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.54 |
Solubility : | 0.0583 mg/ml ; 0.000285 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.41 |
Solubility : | 0.0793 mg/ml ; 0.000388 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.84 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
44% | at 65℃; for 24 h; | Step 2. Synthesis of ethyl-2-amino-lH-indol-3-carboxyate [formula 12-3]Ethyl-2-cyano-2-(2-nitrophyenyl)acetate [formula 12-2] (16 g, 68.315 mmol) was dissolved in AcOH (200mL), Zn (17.86 g, 273.25 mmol) was added and stirred at 65°C for one day. Then Zn was deleted with celite filtering, and AcOH was removed under the reduced pressure to obtain solid product. The obtained solid was dissolved in excess dichloromethane, and then hexane was added to yield the title compound (6 g, 44percent). |
44% | at 65℃; for 24 h; | Ethyl-2-cyano-2-(2-nitrophyenyl)acetate [formula 12-2] (16 g, 68.315 mmol) was dissolved in AcOH (200 mL), Zn (17.86 g, 273.25 mmol) was added and stirred at 65° C. for one day. Then Zn was deleted with celite filtering, and AcOH was removed under the reduced pressure to obtain solid product. The obtained solid was dissolved in excess dichloromethane, and then hexane was added to yield the title compound (6 g, 44percent). |
33.1 g | at 55℃; for 2.5 h; | 3.3. Ethyl 2-amino-5-chloro-1H-indole-3-carboxylate (7) : Compound 7 was prepared according to modified literature conditions.Crude 5 (60 g, 221 mmol) was dissolved in glacial acetic acid (600 ml) and zinc dust (40 g) was added after parts during 45 min. The mixture was stirred for 2 h without external heating (reaction is exothermic, temperature in the flask reached 55°C during reaction) and filtered through a pad of cellite. The pad was washed with acetic acid (400 ml) and solution was evaporated. The residue was then washed well with water and dried under reduced pressure. Compound 7 (46.1 g, 88percent) was obtained as brown powder and further purified by column chromatography (hexane/chloroform,0–60percent chloroform); mp: 190–193°C. 1H NMR is in agreement with literature.Crude material was used directly for the next step. 3.4. Ethyl 2-amino-1H-indole-3-carboxylate (8) : Compound 8 was prepared as described for 7 from crude 6 (44.2 g), product 8 (33.1 g, 86percent) was obtained as brown powder. 1H NMR is in agreement with literature. Crude material was used directly for the next step. |
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