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CAS No. : | 39639-47-9 | MDL No. : | MFCD09701466 |
Formula : | C12H10ClN5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJKBYBPPNNHJSF-UHFFFAOYSA-N |
M.W : | 259.69 | Pubchem ID : | 10777711 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 70.49 |
TPSA : | 66.49 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.85 cm/s |
Log Po/w (iLOGP) : | 2.04 |
Log Po/w (XLOGP3) : | 2.87 |
Log Po/w (WLOGP) : | 2.28 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 2.64 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0547 mg/ml ; 0.00021 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.93 |
Solubility : | 0.0308 mg/ml ; 0.000119 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.76 |
Solubility : | 0.000452 mg/ml ; 0.00000174 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
95% | With triethylamine In butan-1-ol at 60℃; for 0.25 h; | Synthesis of compounds 2-Chloro-6-benzylaminopurine (4); [00147] To a suspension of 2,6-dichloropurine (110 mg, 0.52 mmol) in n-butanol (3 mL), benzylamine (57 mg, 0.52 mmol) and triethylamine (72 mg, 0.79 mmol) was added. The mixture was stirred and heated at 60°C for 15 min. The resulting precipitate was filtered, washed with water (20 mL) and methanol (10 mL), and air-dried overnight. Compound 4 (130 mg, 95percent) was obtained as an off-white solid: mp 262°C; EI/MS (m/z (relative percent)): 259 (19, M+ ), 260 (14), 261 (17 percent), 106 (100), 91 (77); ]H NMR (400 MHz, DMSO) δ 8.15 (s, 1 H), 7.25-7.34 (m, 5 H), 4.66 (d, J = 6 Hz, 2 H) ; 13C NMR (100 MHz, DMSO) δ 155.0 (s) 153.1 (s), 150.7 (s), 140.2 (d, 1JC-H = 200 Hz ), 139.6 (s), 128.5 (d, ^ = 158 Hz, 127.5 (d, ^C-H = 157 Hz), 127.0 (d, ^C-H = 158 Hz) 118.1 (s), 43.4 (t, ^C-H = 139 Hz). |
14 g | With triethylamine In butan-1-ol at 90℃; for 3 h; | Add in 250ml single mouth bottle2,6-dichloropurine(10g, 52.91mmol), n-butanol (150ml), heated to 90 ° C to dissolve,Add triethylamine (14 ml, 100.44 mmol),Benzylamine (6.7 ml, 61.36 mmol),After 10 minutes of reaction,A white solid precipitated and the reaction was continued for 3 hours, and then the heating was stopped.After cooling to 5-10 ° C, it was filtered. Wash with 100ml of water first,The triethylamine hydrochloride was removed and washed with 30 ml of 3 ethanol.Remove n-butanol and water, vacuum or dry at normal pressure,A white solid (Compound 3a, 2-chloro-6-(benzylamino)phosphonium) 14 g was obtained. |
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