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CAS No. : | 35265-82-8 | MDL No. : | MFCD10000842 |
Formula : | C7H4Cl2N2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZDKZDOFEASCBMV-UHFFFAOYSA-N |
M.W : | 219.09 | Pubchem ID : | 12724268 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 52.4 |
TPSA : | 54.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.06 cm/s |
Log Po/w (iLOGP) : | 2.53 |
Log Po/w (XLOGP3) : | 3.63 |
Log Po/w (WLOGP) : | 3.31 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 4.36 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.04 |
Solubility : | 0.02 mg/ml ; 0.0000911 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.45 |
Solubility : | 0.00773 mg/ml ; 0.0000353 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0131 mg/ml ; 0.0000597 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.48 |
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 |
---|---|---|
98% | With trichlorophosphate In DMF (N,N-dimethyl-formamide) at 100℃; for 2 h; Heating / reflux | Phosphorus oxychloride (6.85 g, 44.8 mmol) was added to a DMF (1 mL) solution of 2,4-dihydroxy-6-methylthieno[3,2-d]pyrimidine (2.72 g, 14.9 mmol), followed by heating under reflux at 100°C for 2 hours. After completion of the reaction, the reaction liquid was poured into ice-water and precipitated crystals were collected by filtration. After the crystals were dissolved in ethyl acetate, the solution was washed with water and brine and then the solvent was removed by evaporation to obtain 2,4-dichloro-6-methylthieno[3,2-d]pyrimidine (3.21 g, 98percent). 1H-NMR (400MHz, CDCl3): 2.73(d, 3H, J=1.2Hz), 7.20(q, 1H, J=1.2Hz). mp: 152-153°C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | for 10 h; Heating / reflux | A mixture of 2,4-dihydroxy-6-methyl-thieno[3,2-d]pyrimidine 4c (45.14 g, 0.25 mol) and phosphorus oxychloride (500 ml) was refluxed for 10 h, whereby a clear brown solution was formed. The reaction mixture was cooled to room temperature and the excess of phosphorus oxychloride was evaporated in vacuo. The residue was poured into ice water and the aqueous mixture was extracted with chloroform. The organic phase was separated, washed with water until neutral and dried over magnesium sulfate. The final solution was passed through a silica gel plug. The solvent was evaporated in vacuo to yield 25.37 g of white solid. Recrystallizion from ethanol afforded 4d (22.5 g, 41percent) as white needles. 1H NMR (CDCI3, 400 MHz) δ 7.13 (s, 1 H), 2.66 (s, 3H). 13C NMR (CDCI3, 100 MHz) δ 164.55, 156.48, 156.27, 154.62, 129.44, 122.70, 17.74. |
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