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CAS No. : | 5345-89-1 | MDL No. : | MFCD00004374 |
Formula : | C9H6Cl2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OIPVGRCXMFBNAN-SNAWJCMRSA-N |
M.W : | 217.05 | Pubchem ID : | 731762 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.13 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.4 cm/s |
Log Po/w (iLOGP) : | 1.77 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 2.98 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 2.78 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.37 |
Solubility : | 0.0932 mg/ml ; 0.000429 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.58 |
Solubility : | 0.0568 mg/ml ; 0.000262 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.1 |
Solubility : | 0.172 mg/ml ; 0.000794 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.17 |
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 |
---|---|---|
With triethylamine; In dichloromethane; at 20℃;Cooling with ice; | General procedure: In a three-necked round-bottomed flask containing substituted cinnamic acid (0.05 mol), dichloromethane (50ml) and triethylamine (0.1 mol), methyl chloroformate (0.1 mol) were added slowly, dropwise with cooling in an ice bath, the mixture was stirred 2 h at room temperature. Then, 1,2-ethylenediamine (0.025 mol) was added dropwise slowly, under an ice bath with stirring, and the mixture was stirred 6-8 h at room temperature. The solvents were removed under reduced pressure. The residue was poured into 100 ml ice water and stirred for 10 min. The solid obtained after filtration was purified either by recrystallization in hot methanol or by column purification using flash chromatography (SiO2, 35 % EtOAc/hexanes). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With iron(III)-acetylacetonate; di-tert-butyl peroxide; at 120℃; for 24h;Inert atmosphere; | General procedure: To a Schlenk tube equipped witha magnetic stir bar were added Fe(acac)3 (21.2 mg, 0.06 mmol)and cinnamic acid (0.3 mmol) under a nitrogen atmosphere.Cycloalkane (2.0 mL, 15-25 mmol) and DTBP (di-tert-butylperoxide, 0.6 mmol, 113 muL) were added under a nitrogenatmosphere and the resulting reaction mixture was stirred at 120C for 24 h. After cooling to room temperature and removal ofvolatiles, the products were isolated by flash column chromatography(PE) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With tris(bipyridine)ruthenium(II) dichloride hexahydrate; dibenzoyl peroxide; In acetonitrile; at 20℃;Irradiation; Inert atmosphere; | General procedure: Ru(bpy)3Cl2·6H2O (2 mol%, 6 mg), cinnamic acid derivative 1 (1equiv, 0.5 mmol), benzoyl peroxide (2.8 equiv, 1.4 mmol), anhyd ether 2 (3 mL), and anhyd MeCN (3 mL) were added to a 10 mL reaction vessel equipped with a magnetic stirrer bar. The mixture was irradiated with a 46 W CFL at r.t. for 4-6 h. The yield was determined by isolation of the product using flash chromatography. |
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