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CAS No. : | 62616-14-2 | MDL No. : | MFCD11113390 |
Formula : | C7H8ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SYZFRLLLGRSLAB-UHFFFAOYSA-N |
M.W : | 173.60 | Pubchem ID : | 12324419 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.23 |
TPSA : | 31.35 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) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 2.5 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 1.75 |
Log Po/w (MLOGP) : | 1.29 |
Log Po/w (SILICOS-IT) : | 1.96 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.5 |
Solubility : | 0.543 mg/ml ; 0.00313 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.38 |
Solubility : | 0.726 mg/ml ; 0.00418 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.89 |
Solubility : | 0.223 mg/ml ; 0.00128 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
76% | for 3 h; Reflux | Step F: 2,6-Dimethoxy-4-chloro-pyridine2,4,6-Trichloropyridine (3.0 g, 19 mmol) was suspended in anhydrous toluene (35 ml) and solid sodium methoxide (3.6 g, 76 mmol) was added. The suspension was heated under reflux with stirring for 3 hours. The mixture was filtered and the filtrate evaporated to dryness under reduced pressure to yield 2.5 g of a colourleess oil. (0.014 mmol, 76percent) MS (APCI) M/z = 173.9 [M+H]\\ |
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