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CAS No. : | 908240-50-6 | MDL No. : | MFCD10699461 |
Formula : | C7H3Cl2N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YJUVYWACDUJBDG-UHFFFAOYSA-N |
M.W : | 200.02 | Pubchem ID : | 45789969 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.35 |
TPSA : | 38.67 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) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 2.39 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 1.25 |
Log Po/w (SILICOS-IT) : | 2.73 |
Consensus Log Po/w : | 2.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.2 |
Solubility : | 0.125 mg/ml ; 0.000627 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.84 |
Solubility : | 0.287 mg/ml ; 0.00143 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.19 |
Solubility : | 0.0128 mg/ml ; 0.0000641 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
82% | With N-ethyl-N,N-diisopropylamine; trichlorophosphate In toluene at 25℃; for 18 h; | To a mixture of pyrido[3,4-d]pyrimidine-2,4(1 H,3H)-dione (2b, 20.00 g, 122.60 mmol) and POCI3 (328.03 g, 2.14 mol) in toluene (200 mL) was added DIEA (31 .69 g, 245.20 mmol) dropwise and this reaction mixture stirred at 25°C overnight (18hr) to give suspension. The solvent and POCI3 was removed under vacuum, diluted with DCM (50 mL), neutralized with DIEA to pH=7 at -20°C and concentrated again, the residue was purified by column (20-50percent EA/PE) to give the product (2c, 20.00g, 99.99 mmol, 82percent yield) as a yellow solid. 1 H NMR (400 MHz, CHLOROFORM-d) δ 9.52 (s, 1 H), 8.92 (d, J=5.6 Hz, 1 H), 8.04 (d, J=5.6 Hz, 1 H). LCMS (m/z [M+H]+): 200.0. |
41% | With N-ethyl-N,N-diisopropylamine; trichlorophosphate In tolueneReflux | To a mixture of pyrido[3,4-d]pyridine-2,4(1H,3H)-dione (2.0 g, 12.3 mmol) in toluene (50 mL) was added DIEA (3.15 g, 25 mmol) and POC13 (9.5 g, 61.4 mmol). The reaction mixture was refluxed overnight. The solution was concentrated in vacuo and the residue was taken in ethyl acetate, washed with aq. NaHCO3 and brine. The organics were dried and concentrated. The residue was purified by silica gel chromatography (25percent EA:PE)to give 1.0 g (41percent) of the title compound. ‘H NMR (400 MHz, DMSO-d6): ö 9.50 (s, 1H), 8.90 (d, 1H, J 5.2 Hz), 8.02 (d, 1H, J 5.2 Hz). |
41% | With N-ethyl-N,N-diisopropylamine; trichlorophosphate In tolueneReflux | [00156j To a mixture of pyrido[3,4-d]pyridine-2,4(1H,3H)-dione (2 g, 12.3 mmol) in toluene (50 mL) was added DIEA (3.15 g, 25 mmol) and POC13 (9.5 g, 61.4 mmol). The reaction mixture was refluxed overnight. The solution was concentrated in vacuo and the residue was taken in ethyl acetate and washed with aq. NaHCO3 and brine. The organics were dried and concentrated. The residue was purified by silica gel chromatography (25percent EA:PE) to afford lg (4 1percent) of the title compound. ‘H NMR (400 MHz, DMSO-d6): ö 9.50 (s, 1H), 8.90 (d, 1H, J 5.2Hz), 8.02 (d, 1H, J 5.2Hz). |
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