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CAS No. : | 1092352-55-0 | MDL No. : | MFCD11518980 |
Formula : | C12H16ClN3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HBEISXKDRDAGOU-UHFFFAOYSA-N |
M.W : | 269.73 | Pubchem ID : | 46839927 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.58 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 72.22 |
TPSA : | 55.32 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 : | No |
Log Kp (skin permeation) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 2.9 |
Log Po/w (XLOGP3) : | 1.92 |
Log Po/w (WLOGP) : | 1.89 |
Log Po/w (MLOGP) : | 1.26 |
Log Po/w (SILICOS-IT) : | 1.99 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.77 |
Solubility : | 0.457 mg/ml ; 0.0017 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.71 |
Solubility : | 0.532 mg/ml ; 0.00197 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.125 mg/ml ; 0.000462 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.56 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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% | With sodium hydrogencarbonate In water; ethyl acetate at 20℃; for 1.25h; | |
0.9 g | With triethylamine In tetrahydrofuran at 0 - 20℃; | 17.5 Step 5: tert-butyl 2-chloro-7, 8-dihydropyrido [4, 3-d] pyrimidine-6(5H)-carboxylate To the stirred solution of 2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine hydrochloride (1.8 g, 8.73 mmol) in dry THF (20 mL), TEA (6.1 mL, 43.6 mmol) and Boc anhydride (3.8 mL, 17.4 mmol) were added at 0°C. The reaction mixture was stirred at rt overnight. It was diluted with EtOAc (30 mL) and washed with water (10 mL). The organic layer was dried over anhydrous Na2SO4 and evaporated under vacuum. The resulting crude product was purified by flash chromatography to give the title compound. Yield: 60% (0.9 g, off white solid). 1H NMR (400 MHz, DMSO-d6): δ 8.45 (s, 1 H), 4.56 (s, 2H), 3.66 (t, J = 8.0 Hz, 2H), 2.88 (t, J = 8.0 Hz, 2H), 1.50 (s, 9H). LCMS: (Method A) 270.2 (M +2), Rt. 3.68min, 76.45% (Max). |
250 mg | With trifluoroacetic acid In dichloromethane at 20℃; for 2h; | 29 To a flask was added 2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine hydrochloride (CAS: 1314723-39-1, Vendor: PharmaBlock, 206 mg, 1.00 mmol) and DCM (5 mL). Then TEA (303 mg, 418 pL, 3.00 mmol) and Boc20 (327 mg, 348 pL, 1.50 mmol) was added dropwise and the mixture was stirred at rt for 2 hrs. After being diluted with DCM (30 mL), the mixture was washed with sat. NH4CI (20 mL) twice. The organic layer was dried over Na2S04 and concentrated to give an oil which was purified by flash column (EA/PE = 0 to 40%) to give compound 29a (250 mg) as a white solid. MS: calc’d 270 (MH+), measured 270 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
190 mg | With hydrogenchloride In methanol at 20℃; for 1h; | 51.1 Step 1: preparation of 2-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine hydrochloride (compound 51a) To the solution of ferf-butyl 2-chloro-7,8-dihydro-5//-pyrido|4,3-d|pyrimidine-6- carboxylate (CAS: 1092352-55-0, Vendor: PharmaBlock, 250 mg, 0.93 mmol) in methanol (2 mL) was added HC1 (1.25 M in MeOH 10 mL, 125.00 mmol). After being stirred at rt for 1 h, the mixture was concentrated to give compound 51a (190 mg) as a yellow solid which was used for the next step without further purification. MS calc’d 170 (MH+), measured 170 (MH+). |
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