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CAS No. : | 40932-43-2 | MDL No. : | MFCD01646148 |
Formula : | C6H7ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GAZKXXATBWGUHZ-UHFFFAOYSA-N |
M.W : | 142.59 | Pubchem ID : | 15164127 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.55 |
TPSA : | 24.92 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) : | -5.89 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | 1.8 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 0.75 |
Log Po/w (SILICOS-IT) : | 1.68 |
Consensus Log Po/w : | 1.5 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.29 |
Solubility : | 0.739 mg/ml ; 0.00518 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.94 |
Solubility : | 1.63 mg/ml ; 0.0114 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.06 |
Solubility : | 0.126 mg/ml ; 0.000881 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.8 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | 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 |
---|---|---|
89% | Stage #1: With lithium diisopropyl amide In tetrahydrofuran at -78 - 0℃; for 1 h; Stage #2: at -78 - 20℃; for 16 h; |
To a solution of 2-chloro-3-pyridinamine (0.0465 mol) in THF (45ml) at-78°C under N2 flow, LDA 2. 0M (0.0513 mol) was added dropwise. The mixture was allowed to warm to 0°C and was stirred for 1 hour and then cooled TO-78°C. Then CH3I (0.0582 mol) was added and the reaction mixture was allowed to warm to room temperature and was stirred for 16 hours. A saturated NH4CL-SOLUTION was added and the mixture was extracted with AcOEt. The separated organic layer was dried (NA2S04), filtered and the solvent was evaporated. The residue was purified by short open column chromatography over silica gel (eluent: hexane/AcOEt 80/20). The product fractions were collected and the solvent was evaporated. Yield: 5. 91g of intermediate compound 1 (89percent). |
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