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CAS No. : | 298181-83-6 | MDL No. : | MFCD08234982 |
Formula : | C9H12N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JQGOUNFVDYUKMM-UHFFFAOYSA-N |
M.W : | 148.21 | Pubchem ID : | 11355564 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.44 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.38 |
TPSA : | 38.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 0.53 |
Log Po/w (WLOGP) : | 1.09 |
Log Po/w (MLOGP) : | 0.87 |
Log Po/w (SILICOS-IT) : | 1.7 |
Consensus Log Po/w : | 1.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 4.73 mg/ml ; 0.0319 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.92 |
Solubility : | 17.9 mg/ml ; 0.121 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.52 |
Solubility : | 0.443 mg/ml ; 0.00299 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.32 |
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 |
---|---|---|
92% | With hydrogen In methanol for 18 h; | A solution of 6,7-dihydro-8(5H)-quinolinone oxime (0.50 g, 3.1 mmol, Synthetic Communications, 2003, 33, 3497-3502) in 35 ml_ of MeOH was subjected to catalytic hydrogenation at 50 psi in the presence of 50 mg of 10percent Pd on carbon. After 18 hours the reaction vessel was purged with nitrogen, catalyst removed by filtration through celite, and the filtrate concentrated to dryness at reduced pressure to afford 0.42 g (92percent) of 5,6,7,8-tetrahydro-8-quinolinamine as a purple oil. 1H NMR (CDCI3): 5 8.39 (d, 1H), 7.36 (d, 1H), 7.04 (m, 1H), 4.00 (t, 1H), 2.88-2.67 (m, 2H), 2.18 (m, 1H), 2.03-1.62 (m,5H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | Stage #1: With hydrogen In methanol Stage #2: at 115 - 140℃; |
To a solution of the azide (41.0 g, 0.256 mol) in methanol (250 mL) was added Pd/C (10percent, 4.1 g) and the mixture was hydrogenated at 30 psi on a Parr shaker. The mixture was filtered through celite and the cake was washed with methanol. The combined filtrates were evaporated and the residual oil was distilled (Kugelrohr, bp 115-140° C. @ 0.2 Torr) to provide 26.8 g (71percent) of 8-amino-5,6,7,8-tetrahydroquinoline (AMD7488) as a pale yellow oil. 1H NMR (MeOH-d4) δ 1.81-1.98 (m, 2H), 2.03-2.15 (m, 1H), 2.38-2.46 (m, 1H), 2.88-2.92 (m, 2H), 4.41 (dd, 1H, J=9.3, 6.3 Hz), 7.30 (dd, 1H, J=7.5, 4.5 Hz), 7.62 (d, 1H, J=7.5 Hz), 8.47 (d, 1H, J=4.5 Hz); 13C NMR (MeOH-d4) δ 21.12, 28.72, 28.89, 52.28, 124.86, 134.35, 138.96, 148.49, 152.57. ES-MS m/z 149 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With 10% palladium on activated charcoal; ammonia; hydrogen In methanol at 20℃; for 12 h; | Under stirring To a solution of 6,7-dihydroquinoline-8(5H)-one (205 mg, 1.4 mmol) in 5 mL of saturated methanolic ammonia was added palladium on carbon (21 mg), and the mixture was stirred at room temperature under a hydrogen atmosphere for 12 h. Filtered to remove palladium carbon, The filtrate is concentrated, Column chromatography of the residue gave the title compound as a red oil (189 mg, 92percent yield). |
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