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CAS No. : | 846023-24-3 | MDL No. : | MFCD08143656 |
Formula : | C10H8Cl2N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RPWHAQJEZWBZGX-UHFFFAOYSA-N |
M.W : | 259.09 | Pubchem ID : | 16099178 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 61.82 |
TPSA : | 62.12 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) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 2.94 |
Log Po/w (WLOGP) : | 2.66 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.6 |
Consensus Log Po/w : | 2.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.126 mg/ml ; 0.000487 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.91 |
Solubility : | 0.0321 mg/ml ; 0.000124 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.25 |
Solubility : | 0.0145 mg/ml ; 0.000056 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302+H312+H332 | 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 |
---|---|---|
88% | With diisopropyl-carbodiimide In tetrahydrofuran for 0.5 h; Heating / reflux | EXAMPLE 4 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide 2,4-Dichloro-5-methoxyaniline (5.00 g, 26 mmol) and cyanoacetic acid (2.28 g, 26.8 mmol) were mixed in 50 mL of tetrahydrofuran until a solution formed. This solution was heated to reflux and 1,3-diisopropylcarbodiimide (4.2 mL, 26.8 mmol) was added dropwise. After 30 minutes the mixture was cooled to ~15° C. in an ice-bath. The solid was collected by filtration and washed with tetrahydrofuran. The filtrate was slowly poured into water and stirred for 30 minutes. The white solid was collected by filtration, washed with water, and was then dissolved in 500 mL of ethyl acetate. The solution was dried over sodium sulfate and concentrated in vacuo to give 5.9 g (88percent) of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide as a white solid, mp 180-181° C.; 1H NMR (400 MHz, DMSO-d6) δ 3.84 (s, 3H), 4.02 (s, 2H), 7.58 (s, 1 H), 7.66 (s, 1 H), 10.00 (s, 1 H); MS (ES) m/z257.0, 259.0 (M-H)- Analysis for C10H8Cl2N2O2; Calcd: C, 46.36; H, 3.11; N, 10.81. Found: C, 46.25; H, 3.10; N, 10.85. |
88% | With diisopropyl-carbodiimide In tetrahydrofuran for 0.5 h; | Reference Example 1; 2-Cvano-N-(2,4-dichloro-5-methoxyphenv0acetamide; 2,4-Dichloro-5-methoxyaniline (5.00 g, 26 mmol) and cyanoacetic acid (2.28 g, 26.8 mmol) were mixed in 50 ml_ of tetrahydrofuran, under N2, until a solution formed. This solution was heated to reflux and 1 ,3-diisopropylcarbodiimide (4.2 ml_, 26.8 mmol) was added dropwise. After 30 minutes a TLC check (5percent MeOH in CH2CI2) indicated that the reaction was complete. The mixture was cooled to ~15°C in an ice- bath. The solid was collected by filtration and washed with tetrahydrofuran. The filtrate was slowly poured into water and stirred for 30 minutes. The white solid was collected by filtration, washed with water and then dissolved in 500 ml_ of ethyl acetate. The solution was dried over Na2SO4 and concentrated in vacuo to give 5.9 g (88percent) of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide as a white solid, mp 180-1810C; MS 257.0, 259.0 (M-H)-. EPO <DP n="15"/>Analysis for C10H8CI2N2O2:Calcd: C, 46.36; H, 3.11 ; N, 10.81.Found: C, 46.25; H, 3.10; N, 10.85. |
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