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CAS No. : | 1135437-92-1 | MDL No. : | MFCD19690176 |
Formula : | C8H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OIMUASCYJUQGSD-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 59712843 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.82 |
TPSA : | 63.64 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 1.09 |
Log Po/w (WLOGP) : | 1.48 |
Log Po/w (MLOGP) : | 1.04 |
Log Po/w (SILICOS-IT) : | -0.78 |
Consensus Log Po/w : | 0.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.5 mg/ml ; 0.00848 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.02 |
Solubility : | 1.7 mg/ml ; 0.00958 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.85 |
Solubility : | 2.5 mg/ml ; 0.0141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
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: |
* 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 |
---|---|---|
72% | With sodium hydride In N,N-dimethyl-formamide at 20℃; for 4.5 h; | EXAMPLE 43; [0221] This example illustrates a preparation of 6-methoxy-2-(l-methyl-lH-pyrrolo[2,3- δ]pyridin-5-yl)isoindolin-l-one in an embodiment of the invention.; Step A: Synthesis of l-methyl-5-nitro-7-azaindole,; [0222] A solution of 5-nitro-7-azaindole (0.195 g, 1.2 mmol) in DMF (10 mL) was treated with NaH (60percent, 0.057 g, 1.44 mmol), followed by iodomethane (0.204 g, 1.44 mmol). The reaction mixture was stirred at room temperature for 4.5 h, then poured into water (200 mL) and extracted with dichloromethane (3 χ100 mL). The combined organic layer was washed with brine (100 mL), dried over sodium sulfate, and concentrated. The crude product was purified by chromatography (silica, 50:50 ethyl acetate/hexanes) to yield l-methyl-5-nitro-7-azaindole (0.152 g, 72percent) as a yellow solid: 1H NMR (500 MHz, CDCl3) δ 9.23 (d, J= 2.4 Hz, IH), 8.76 (d, J= 2.4 Hz, IH), 7.36 (d, J= 3.6 Hz, IH), 6.66 (d, J= 3.5 Hz, IH), 3.96 (s, 3H). |
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