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CAS No. : | 1018656-53-5 | MDL No. : | MFCD10035254 |
Formula : | C9H12N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FJJYSUQONMBDJJ-UHFFFAOYSA-N |
M.W : | 164.20 | Pubchem ID : | 19353403 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.31 |
TPSA : | 34.15 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.36 cm/s |
Log Po/w (iLOGP) : | 1.73 |
Log Po/w (XLOGP3) : | -0.08 |
Log Po/w (WLOGP) : | 0.04 |
Log Po/w (MLOGP) : | -0.01 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 0.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.11 |
Solubility : | 12.7 mg/ml ; 0.0773 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.19 |
Solubility : | 107.0 mg/ml ; 0.653 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.69 |
Solubility : | 0.338 mg/ml ; 0.00206 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.34 |
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 |
---|---|---|
55% | Intermediate 38: 3-Nitro-6-(2-(pyridin-2-yl)morpholino)pyridin-2-amine To a solution of <strong>[1018656-53-5]2-(pyridin-2-yl)morpholine</strong> (0.1 g, 0.609 mmol) in dimethylsulfoxide (5 mL) was added triethylamine (0.17 mL, 1.2 mmol). The resulting solution was stirred for 10 min at room temperature, and then 6-chloro-3-nitropyridin-2-amine (105 mg, 0.609 mmol) was added. The reaction mixture was heated at 1 10C for 4 h, and then was cooled to room temperature. Ice water was added and the mixture was extracted with ethyl acetate. The combined organic layer was dried over sodium sulfate, filtered and concentrated under reduced pressure. The crude material was purified via flash chromatography (80% ethyl acetate in petroleum ether) to afford the title compound (0.1 g, 55%). MS (ES+) (M+H) 302.25. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
16% | With triethylamine; In N,N-dimethyl-formamide; at 80℃; for 14h; | 6-chloro-4-(4-chloro-pyrimidin-2-y;)-7-fluoro-imidazo[1,2-a]pyridine (50.0 mg, 0.18 mmol), <strong>[1018656-53-5]2-(pyridine-2-yl)morpholine</strong> (35.0 mg, 0.21 mmol), triethylamine (20 L, 0.18 mmol) in DMF (1.0 mL) were heated at 80 C. After 14 hrs the reaction was cooled to room temperature and the mixture was filtered and purified by reverse phase chromatography (C18; MeCN/water/0.01% NH4OH as eluent) to afford 6-chloro-7-fluoro-3-[4-(2-pyridin-2-yl- morpholin-4-yl)-pyrimidin-2-yl]-imidazo[1,2-a]pyridine (11.1 mg, 16%). |
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