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CAS No. : | 213133-77-8 | MDL No. : | MFCD09743967 |
Formula : | C14H10Cl2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XPFCXIKQEQOMMW-UHFFFAOYSA-N |
M.W : | 277.15 | Pubchem ID : | 19063344 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 75.57 |
TPSA : | 28.68 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.65 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 4.7 |
Log Po/w (WLOGP) : | 4.46 |
Log Po/w (MLOGP) : | 3.85 |
Log Po/w (SILICOS-IT) : | 5.15 |
Consensus Log Po/w : | 4.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.0 |
Solubility : | 0.00275 mg/ml ; 0.00000991 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.03 |
Solubility : | 0.00258 mg/ml ; 0.00000932 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.06 |
Solubility : | 0.000024 mg/ml ; 0.0000000865 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
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 |
---|---|---|
40% | Stage #1: With ammonium hydroxide; copper(l) iodide; <i>L</i>-proline; sodium hydroxide In water; dimethyl sulfoxide at 20℃; for 3 h; Inert atmosphere Stage #2: With acetic acid In water; dimethyl sulfoxide at 80℃; for 7 h; Inert atmosphere |
General procedure: To a stirred solution of N-(2-iodophenyl)benzamide 4a (50 mg, 0.15 mmol), CuI (2.9 mg, 0.02 mmol), L-proline (3 mg, 0.03 mmol), and NaOH (9 mg, 0.22 mmol) in DMSO (1 mL) was added 30percent aqueous NH4OH (14.3 μL, 0.22 mmol) dropwise. After stirring at room temperature for 3 h, acetic acid (1 mL) was added dropwise. Then, the reaction mixture was heated to 80 °C for 7 h. After cooling to room temperature, the reaction mixture was extracted with EtOAc (3 ~ 20 mL) and washed with 5percent aqueous solution of NaHCO3 (~ 20 mL). The organic layer was dried over anhydrous Na2SO4, and concentrated in vacuo. The residue was purified by column chromatography (SiO2, n-hexane/EtOAc 2/1) to yield the title product 7a (18 mg, 60percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With boric acid In 5,5-dimethyl-1,3-cyclohexadiene for 16 h; Reflux | General procedure: To a stirred solution of benzene-1,2-diamine 1 (1.85 mmol)in xylenes (10 mL) were added carboxylic acid 2 (2.77 mmol)and boric acid (0.185 mmol). The resulting solution wasrefluxed for 16 h. After cooling to room temperature, the reactionwas concentrated under reduced pressure and diluted withEtOAc (50 mL). The organic phase was washed with saturatedNaHCO3 solution (2 50 mL), dried over anhydrous Na2SO4and then concentrated under reduced pressure. The residuewas purified by silica gel flash column chromatography (elutingwith 10–15percent Ethyl acetate in hexanes) to afford the title compounds3a–y and 5.6.2.8 2-(3,4-Dichlorobenzyl)-1H-benzo[d]imidazole (3h) Yield 65percent; Off white solid; mp 189-191 °C; IR (KBr) 2851, 2758, 1508, 1451, 1410, 1241, 1183, 1027, 754 cm-1; 1H NMR (400 MHz, DMSO-d6) δ 12.30 (br s, 1H), 7.64 (d, J = 2.20 Hz, 1H), 7.59 (d, J = 8.05 Hz, 1H), 7.48-7.56 (m, 1H), 7.39-7.48 (m, 1H), 7.33 (dd, J = 2.19, 8.29 Hz, 1H), 7.08-7.18 (m, 2H), 4.21 (s, 2H); 13C NMR (100 MHz, DMSO-d6) δ 152.7, 138.8, 131.0, 130.7, 129.5, 129.4, 121.5, 33.7; HRMS calcd for C14H10Cl2N2 m/z 276.0225, found 276.0221. |
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