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CAS No. : | 1552-17-6 | MDL No. : | MFCD03788969 |
Formula : | C12H10N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DYTVCSKPYOHQAE-UHFFFAOYSA-N |
M.W : | 230.22 | Pubchem ID : | 2760187 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.18 |
TPSA : | 81.07 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.01 |
Log Po/w (XLOGP3) : | 2.74 |
Log Po/w (WLOGP) : | 2.98 |
Log Po/w (MLOGP) : | 1.6 |
Log Po/w (SILICOS-IT) : | 0.1 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.32 |
Solubility : | 0.111 mg/ml ; 0.000481 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.1 |
Solubility : | 0.0184 mg/ml ; 0.00008 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.68 |
Solubility : | 0.0477 mg/ml ; 0.000207 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
96% | With potassium carbonate In dimethyl sulfoxide at 80℃; for 2 h; Sonication | General procedure: i. A mixture of compound 2a,b (6 mmol), 4a-d (6 mmol), and K2CO3 (9 mmol or 18 mmol for 5c) in DMSO (25 mL) was stirred for 5 h (for 5a), 4 h (for 5b and 5d), 4.35 h (for 5c), and 8 h (for 5f) at 80 °C. After cooling, the mixture was poured into water, filtered, dried, and recrystallized from alcohol. ii. A mixture of compound 2a-c (6 mmol), 4a-e (6 mmol), or 1 (3 mmol) and K2CO3 (9 mmol or 18 mmol for 5c) in DMSO (25 mL) was subjected to ultrasound irradiation at 80 °C for 1 h (for 3a,b, 5a-d), 6 h (for 5e), and 2 h (for 3c, 5f). After cooling, the mixture was poured into water, filtered, dried, and recrystallized from alcohol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.74 g | With palladium on activated charcoal; hydrogen In ethanol at 20℃; for 0.3 h; | 1.1 g (4.9 mmol) of 2-nitro-5-phenoxyaniline synthesized in the previous step was dissolved in 10 mL of ethanol.0.03g (0.24 mmol) palladium on carbon is added,Argon replacement 3 times,Hydrogen replacement 3 times,Room temperature reaction is about 3h,Spin down ethanol and add 20 mL of water.After multiple extractions with ethyl acetate, the organic phases were combined, dried, and the solvent was derotated. Column chromatography afforded 0.74 g of the product 4-phenoxy-1,2-dichlorobenzene.Phenylenediamine, yield 75.4percent. |
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