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CAS No. : | 722549-98-6 | MDL No. : | MFCD09991750 |
Formula : | C9H13N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KEQRMEXRBFYCCN-UHFFFAOYSA-N |
M.W : | 179.22 | Pubchem ID : | 21934537 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.37 |
TPSA : | 51.38 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.22 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 0.25 |
Log Po/w (WLOGP) : | 0.13 |
Log Po/w (MLOGP) : | 0.08 |
Log Po/w (SILICOS-IT) : | 0.73 |
Consensus Log Po/w : | 0.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.38 |
Solubility : | 7.4 mg/ml ; 0.0413 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.89 |
Solubility : | 23.1 mg/ml ; 0.129 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.85 |
Solubility : | 2.53 mg/ml ; 0.0141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
75% | at 200℃; for 0.0833333 h; Microwave (CSA Discover) | Example 1 4-morpholin-4-ylpyridin-2-amine 4-chloropyridin-2-amine (800 mg, 6.22 mmol) was combined with morpholine (8.0 mL) in 2 mL DMA in a sealed vessel. This mixture was heated in the microwave (CSA Discover) for 5 minutes at 200C. Upon cooling, the reaction was concentrated in vacuo and purified via silica gel chromatography (eluent : 95/5/0. 5 CH2CI2/MEOH/NH40H) to give 837 mg of the product as a yellow solid. Yield : 75percent. 1H NMR (DMSO-d6) D 7.70-7. 64 (m, 1H), 6.59-6. 54 (m, 1H), 6.05-6. 00 (m, 1H), 3.74-3. 65 (m, 4H), 3.45-3. 37 (m, 4H). Mass Spectral Data Calculated Mass: 179.20 Found Mass: 180.11 (FOR MH+) Elemental Analysis Calculated for C9H13N3O1#0.1 H2O C, 59.72 ; H, 7.35 ; N, 23.21 Found C, 59.66 ; H, 7.25 ; N, 23.20 |
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