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CAS No. : | 950746-21-1 | MDL No. : | MFCD17014633 |
Formula : | C8H4Cl2N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UIVWSQSYQQDTRE-UHFFFAOYSA-N |
M.W : | 215.04 | Pubchem ID : | 58093797 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.58 |
TPSA : | 46.01 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) : | -5.53 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 2.64 |
Log Po/w (MLOGP) : | 1.55 |
Log Po/w (SILICOS-IT) : | 2.71 |
Consensus Log Po/w : | 2.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.59 |
Solubility : | 0.0555 mg/ml ; 0.000258 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.56 |
Solubility : | 0.0595 mg/ml ; 0.000277 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.99 |
Solubility : | 0.0219 mg/ml ; 0.000102 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
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 |
---|---|---|
80% | With hydrogenchloride In water at 45℃; for 18 h; Sealed tube | Step 4: 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0g, 16.6mmol) was added with 20mL concentrated HCl in a sealed tube. The reaction is stirred at 45°Cfor 18h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7-naphthyridin-l(2H)-one (yield -80percent). MS m/z 215.0 (M + 1). 'HNMR (300 MHz, DMSO-i 6): 51 1.75 (s, 1H), 7.76 (s, 1H), 7.50 (t, J=6.6Hz, 1H), 6.52 (d, J=6.6Hz, 1H). |
80% | at 45℃; for 18 h; Sealed tube | 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0g, 16.6mmol) was added with 20mL concentrated HCl in a sealed tube. The reaction is stirred at 45°Cfor 18h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7-naphthyridin-l(2H)-one (yield -80percent). MS m/z 215.0 (M + 1). 1HNMR (300 MHz, DMSO-i/6): δ 1.75 (s, 1H), 7.76 (s, 1H), 7.50 (t, J=6.6Hz, 1H), 6.52 (d, J=6.6Hz, 1H). |
80% | at 45℃; for 18 h; Sealed tube | 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0 g, 16.6 mmol) was added with 20 mL concentrated HCl in a sealed tube. The reaction is stirred at 45° C. for 18 h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7-naphthyridin-1(2H)-one (yield ~80percent). MS m/z 215.0 (M+1). 1HNMR (300 MHz, DMSO-d6): δ11.75 (s, 1H), 7.76 (s, 1H), 7.50 (t, J=6.6 Hz, 1H), 6.52 (d, J=6.6 Hz, 1H). |
80% | at 45℃; for 18 h; Sealed tube | 2,6-Dichloro-4 - ((E) -2- (dimethylamino) vinyl) pyridine-3-carbonitrile (4.0 g, 16.6 mmol) was added along with 20 ml of concentrated HCl in a sealed tube. The reaction is stirred for 18 hours at 45 ° C. After cooling the reaction to RT room temperature, ice water was added to the solution to give a heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate and dried under vacuum to give pale yellow solid 6,8-dichloro-2,7-naphthyridin-1 (2H)-one (Yield ~ 80percent). |
80% | With hydrogenchloride In water at 45℃; for 18 h; Sealed tube | Add 2,6-dichloro-4 - ((E) -2- (dimethylamino) ethenyl) pyridine-3-carbonitrile (4.0 g, 16.6 mmol) and 20 mL of concentrated HCl to a sealed tube.The reaction was stirred at 45 ° C for 18h.After the reaction cooled to RT, ice water was added to the solution to form a dark yellow slurry. The precipitate was collected by filtration and washed with cold water, ether and ethyl acetate and then dried under vacuum to give a pale yellow solid6,8-Dichloro-2,7-naphthyridin-1 (2H) -one(Yield ~ 80percent). |
0.8% | at 45℃; for 18 h; Sealed tube | 2,6-dichloro-4-((E)-2-(dimethylamino)vinyl)pyridine-3-carbonitrile (4.0g, 16.6mmol) was added with 20mL concentrated HCI in a sealed tube. The reaction is stirred at 45°C for 18 h. After cooling down the reaction to RT, ice water was added to the solution resulting heavy yellow slurry. The precipitate was collected by filtration, washed with cold water, ether and ethyl acetate, and dried under vacuum to get light yellow solid 6,8-dichloro-2,7- naphthyridin-1 (2H)-one (yield -80percent). MS m/z 21 5.0 (M + 1 ). 1 HNMR (300 MHz, DMSO-c/6) : 51 1 .75 (s, 1 H) , 7.76 (s, 1 H), 7.50 (t, J=6.6Hz, 1 H) , 6.52 (d, J=6.6Hz, 1 H) |
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