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CAS No. : | 89182-17-2 | MDL No. : | MFCD04037269 |
Formula : | C5H6ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQRXBXNATIHDQO-UHFFFAOYSA-N |
M.W : | 143.57 | Pubchem ID : | 817133 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 38.06 |
TPSA : | 64.93 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) : | -6.86 cm/s |
Log Po/w (iLOGP) : | 0.91 |
Log Po/w (XLOGP3) : | 0.45 |
Log Po/w (WLOGP) : | 0.92 |
Log Po/w (MLOGP) : | -0.21 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 0.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.51 |
Solubility : | 4.47 mg/ml ; 0.0311 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.38 |
Solubility : | 5.96 mg/ml ; 0.0415 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.9 |
Solubility : | 1.81 mg/ml ; 0.0126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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 |
---|---|---|
100% | With hydrogen In ethyl acetate at 20℃; for 2 h; | step 1 : To a solution of 2-chloro-5-nitropyridin-4-amine (4.50 g, 25.93 mmol) in EtOAc (100 mL) was added Raney nickel (0.45 g) followed by stirring under hydrogen at RT for 2 h. The reaction mixture was filtered and the filtrate concentrated under reduced pressure to afford 4.00 g (ca. 100percent) of crude 6- chloropyridine-3,4-diamine as yellow oil. MS (ESI): m/z = 144.3 [M+l]+. |
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