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CAS No. : | 1072952-34-1 | MDL No. : | MFCD06659489 |
Formula : | C6H9BClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OAMCCRLFDPJOPN-UHFFFAOYSA-N |
M.W : | 173.41 | Pubchem ID : | 44119808 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.99 |
TPSA : | 53.35 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) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.96 |
Log Po/w (WLOGP) : | -0.13 |
Log Po/w (MLOGP) : | -0.66 |
Log Po/w (SILICOS-IT) : | -0.77 |
Consensus Log Po/w : | -0.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.86 |
Solubility : | 2.41 mg/ml ; 0.0139 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.67 |
Solubility : | 3.73 mg/ml ; 0.0215 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.27 |
Solubility : | 9.25 mg/ml ; 0.0533 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
29.16% | With copper(I) oxide In methanol at 50℃; for 16h; | 5 Synthesis of compound 5-1: Intermediate J (1.88g, 5.74mmol, 1.0eq), 2-methyl-pyridine-3-borate hydrochloride (1.99g, 11.48mmol, 2.0eq), Cu2O (1.64g, 11.48mmol, 2.0eq) ) Was dissolved in methanol (25mL), the mixture was stirred at 50°C under oxygen atmosphere for 16 hours, concentrated under reduced pressure, diluted with water (50mL), extracted with ethyl acetate (50mL*2), and the organic phases were combined with saturated brine (50mL) Washed, dried with anhydrous Na2SO4, filtered, concentrated under reduced pressure, and purified by column chromatography (dichloromethane: methanol = 100:1-20:1) to obtain compound 5-1 (1.00 g, purity 70%, yield 29.16) %). |
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