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CAS No. : | 916596-02-6 | MDL No. : | MFCD10666511 |
Formula : | C9H8ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XEOUAHORYSGJPD-UHFFFAOYSA-N |
M.W : | 181.62 | Pubchem ID : | 25623384 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.47 |
TPSA : | 33.02 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) : | -5.19 cm/s |
Log Po/w (iLOGP) : | 2.27 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 2.61 |
Log Po/w (MLOGP) : | 2.01 |
Log Po/w (SILICOS-IT) : | 2.77 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.18 |
Solubility : | 0.121 mg/ml ; 0.000667 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.49 |
Solubility : | 0.0584 mg/ml ; 0.000322 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.63 |
Solubility : | 0.0425 mg/ml ; 0.000234 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 potassium carbonate; In N,N-dimethyl-formamide; at 0 - 40℃; for 16.0h; | To a stirred solution of 3-chloro-4-hydroxybenzonitrile (2.0 g, 13.0 mmol) in N,Ndimethylformamide (20 mL) was added iodoethane (2.44 g, 15.6 mmol, 1 .25 mL) and potassium carbonate (3.60 g, 26.1 mmol) at 0 C. The reaction was warmed to 40 C. After 16 h, the reactionmixture was quenched by addition of water (30 mL) then the mixture was extracted with ethyl acetate (60mL x 3). The combined organic phases were washed with saturated aqueous sodium chloride solution(30 mL), dried over anhydrous sodium sulfate, filtered and concentrated in vacuo to give crude 3-chloro-4-ethoxybenzonitrile (2.50 g) as a yellow solid. 1H NMR (400 MHz, ODd3) O 7.57 (d, J1 .9 Hz, 1 H), 7.45(dd, J2.0, 8.7 Hz, 1 H), 6.88 (d, J8.5 Hz, 1 H), 4.10 (q, J7.0 Hz, 2H), 1 .43 (t, J7.0 Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
700 mg | With hydroxylamine hydrochloride; triethylamine; In ethanol; water; at 80℃; for 2.0h; | To a stirred solution of <strong>[916596-02-6]3-chloro-4-ethoxybenzonitrile</strong> (2.40 g, 13.2 mmol) in ethanol (30 mL) was added hydroxylamine hydrochloride (1 .84 g, 26.4 mmol), triethylamine (2.67 g, 26.4 mmol, 3.66 mL) andwater (3 mL). The mixture was heated at 80 00 for 2 h. The reaction mixture was filtered and the filter cake dried in vacuo to give (Z)-3-chloro-4-ethoxy-N-hydroxybenzimidamide (700 mg, 3.62 mmol, 69 %) as a brown oil. 1H NMR (400 MHz, DMSO-d6) O 9.59 (s, 1H), 7.72 (d, J2.0 Hz, 2H), 7.14 (d, J8.8 Hz, 1H), 5.83 (s, 2H), 4.14 (q, J6.9 Hz, 2H), 1.45-1.30 (m, 3H). |
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