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CAS No. : | 2770-01-6 | MDL No. : | MFCD08689582 |
Formula : | C6H4ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DHJMLXBBZRWBPW-UHFFFAOYSA-N |
M.W : | 153.57 | Pubchem ID : | 5373364 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.9 |
TPSA : | 41.57 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) : | -6.26 cm/s |
Log Po/w (iLOGP) : | 0.9 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 1.61 |
Log Po/w (MLOGP) : | 0.37 |
Log Po/w (SILICOS-IT) : | 2.24 |
Consensus Log Po/w : | 1.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.33 |
Solubility : | 0.722 mg/ml ; 0.0047 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.86 |
Solubility : | 2.14 mg/ml ; 0.0139 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.112 mg/ml ; 0.000728 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
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 |
---|---|---|
83% | for 3 h; Reflux | Compound 3 (255 mg, 1.88 mmol) was dissolved in 10 mL POCl3 and stirred at 110 °C for 3 h until a clear solution was obtained. Excess POCl3 was removed in vacuum and ice was added, followed by adding aqueous ammonia until reaching a pH around 9 and an equivalent amount of MeOH was added. Some precipitate formed and was filtered off, and the filtrate was adsorbed on silica and purified by silica gel chromatography (EA with 5percent MeOH) affording 4 in 83percent yield. HRMS (ESI): m/z calcd. for C6H5ClN3 [M+H]+: 154.0166; found, 154.0171. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41.0 mg | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.666667 h; Inert atmosphere Stage #2: at 0 - 20℃; for 2 h; |
To a solution of 4chloro.3H—imidazo[45--cipyridine (100 rng, 0.65 mmol) in DMF (3 mL) was added NaH (78 mg, I .9SmmoI, 6() wtpercent in oil)at 0°C under N2. The mixture was stirredat 0°C tbr 40 minutes. Mel (277 mg, 1 .95 mmol) was added at 0°C. And the mixture was stirred for another 2 hours at RT. The mixture was quenched with saturated NH4CI aqueous solution, extracted with EtOAc (20 mL x3). The combined organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was purified by PrepHPLC to give thetitle compound 58 (40.3 mg) as yellow oil, compound 59 (41.0 mg) as yellow oil. LRMS mlz M+H) 168.2, 170.2 found, 168,0, 170.2 required. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41.0 mg | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.666667 h; Inert atmosphere Stage #2: at 0 - 20℃; for 2 h; |
To a solution of 4chloro.3H—imidazo[45--cipyridine (100 rng, 0.65 mmol) in DMF (3 mL) was added NaH (78 mg, I .9SmmoI, 6() wtpercent in oil)at 0°C under N2. The mixture was stirredat 0°C tbr 40 minutes. Mel (277 mg, 1 .95 mmol) was added at 0°C. And the mixture was stirred for another 2 hours at RT. The mixture was quenched with saturated NH4CI aqueous solution, extracted with EtOAc (20 mL x3). The combined organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The residue was purified by PrepHPLC to give thetitle compound 58 (40.3 mg) as yellow oil, compound 59 (41.0 mg) as yellow oil. LRMS mlz M+H) 168.2, 170.2 found, 168,0, 170.2 required. |
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