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CAS No. : | 40608-76-2 | MDL No. : | MFCD10566591 |
Formula : | C15H14N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZCDXPXLZBRYOEV-UHFFFAOYSA-N |
M.W : | 238.28 | Pubchem ID : | 22008503 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 72.04 |
TPSA : | 37.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.33 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 3.16 |
Log Po/w (MLOGP) : | 2.45 |
Log Po/w (SILICOS-IT) : | 3.91 |
Consensus Log Po/w : | 3.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.89 |
Solubility : | 0.0307 mg/ml ; 0.000129 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.9 |
Solubility : | 0.0303 mg/ml ; 0.000127 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.97 |
Solubility : | 0.000257 mg/ml ; 0.00000108 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
67% | 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 5.6.2.21 2-Benzyl-5-methoxy-1H-benzo[d]imidazole (3u) Yield 67percent; Off white solid; mp 109-111 °C; IR (KBr) 3009, 2847, 1510, 1466, 1410, 1248, 1175, 1029, 775 cm-1; 1H NMR (400 MHz, DMSO-d6) δ 12.04-12.14 (m, 1H), 7.18-7.44 (m, 6H), 6.91 - 7.07 (m, 1H), 6.70-6.79 (m, 1H), 4.12 (s, 2H), 3.75 (s, 3H); 13C NMR (100 MHz, DMSO-d6) δ 155.5, 137.9, 128.8, 128.5, 126.6, 118.7, 110.1, 101.3, 94.5, 55.4, 34.9; HRMS calcd for C15H14N2O m/z 238.1182, found 238.1180. |
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