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CAS No. : | 223796-20-1 | MDL No. : | MFCD06409205 |
Formula : | C10H15N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JBOVXXZNZSULJJ-UHFFFAOYSA-N |
M.W : | 177.25 | Pubchem ID : | 10654891 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.4 |
TPSA : | 28.16 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.9 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 0.68 |
Log Po/w (WLOGP) : | 0.12 |
Log Po/w (MLOGP) : | 0.56 |
Log Po/w (SILICOS-IT) : | 1.39 |
Consensus Log Po/w : | 0.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.64 |
Solubility : | 4.03 mg/ml ; 0.0228 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.85 |
Solubility : | 25.1 mg/ml ; 0.142 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.8 |
Solubility : | 0.282 mg/ml ; 0.00159 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.02 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | 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 |
---|---|---|
85% | With trifluoroacetic acid In dichloromethane for 15 h; | A solution of 1-(3-pyridyl)-4-tert-butoxycarbonylhomopiperazine (0.91 g, 3.3 mmol), trifluoroacetic acid (7.5 g, 66 mmol) and dichloromethane (30 ml) was stirred for 15 h. The mixture was evaporated. Sodium hydroxide (30 ml, 4 M) was added. The product was extracted two times with dichloromethane (30 ml) and isolated as an oil. Yield 0.50 g, 85percent. The corresponding salt was obtained by addition of a diethyl ether and methanol mixture (9:1) saturated with fumaric acid. Mp 172.1-172.9° C. |
84% | With trifluoroacetic acid In dichloromethane at 20℃; for 16 h; | General procedure: 58 was deprotected as described for 28 from a mixture of 58 (948 mg, 3.42 mmol) and TFA (5.23 mL, 68.4 mmol) yielding 1-(pyridin-3-yl)-1,4-diazepane as a yellow oil (507 mg, 84percent). 1H NMR(CDCl3, 400 MHz) d 8.13 (d, 1H, J 3.1 Hz), 7.92 (dd, 1H, J 4.5,1.3 Hz), 7.10 (dd, 1H, J 8.5, 4.6 Hz), 6.95 (ddd, 1H, J 8.6, 3.1,1.3 Hz), 3.62e3.54 (m, 4H), 3.05 (t, 2H, J 5.3 Hz), 2.85 (t, 2H,J 5.8 Hz), 2.07 (s, 1H), 1.93 (p, 2H, J 6.0 Hz). 13C NMR (CDCl3,101 MHz) d 144.40, 137.49, 134.54, 123.84, 117.91, 51.45, 48.19, 47.93,47.89, 29.24. Compound 30 was prepared as described for 28 from amixture of 1-(pyridin-3-yl)-1,4-diazepane (100 mg, 0.56 mmol),benzaldehyde (57 mL, 0.56 mmol), and NaBH(OAc)3 (178 mg,0.84 mmol) affording the product as a yellow oil (104 mg, 69percent). 1HNMR (CDCl3, 400 MHz) d 8.12 (d, 1H, J 3.0 Hz), 7.93 (dd, 1H, J 4.6,1.3 Hz), 7.34e7.28 (m, 4H), 7.28e7.23 (m, 2H), 7.10 (ddd, 1H, J 8.5,4.6, 0.6 Hz), 6.94 (ddd, 1H, J 8.6, 3.1, 1.3 Hz), 3.65 (s, 2H), 3.54 (dt,4H, J 13.3, 5.6 Hz), 2.78 (t, 2H, J 5.0 Hz), 2.65 (t, 2H, J 5.6 Hz),1.98 (p, 2H, J 5.9 Hz). 13C NMR (CDCl3, 101 MHz) d 145.07, 138.94,137.23, 134.47, 128.97 (2C), 128.44 (2C), 127.27, 123.72,117.93, 62.48,55.07, 54.75, 48.74, 47.99, 27.62. 1-Benzyl-4-(pyridin-3-yl)-1,4-diazepane oxalate. The free amine of 30 (104 mg, 0.39 mmol)was converted into the oxalate salt as described under the generalprocedure affording an orange solid (113 mg, 81percent). Mp:124.0e124.8 C. 1H NMR (D2O, 400 MHz) d 8.16 (d, 1H, J 3.0 Hz),8.06 (d, 1H, J 5.3 Hz), 7.89 (ddd, 1H, J 9.1, 3.0, 1.1 Hz), 7.82 (dd,1H, J 9.0, 5.3 Hz), 7.60e7.53 (m, 5H), 4.44 (s, 2H), 3.92 (t, 2H,J 4.6 Hz), 3.78 (s, 4H), 3.62 (t, 2H, J 6.1 Hz), 3.59e3.44 (m, 3H),2.40e2.34 (m, 2H). 13C NMR (D2O, 101 MHz) d 170.15 (2C), 147.06,131.23 (2C), 130.32, 129.34 (2C), 128.79, 128.58, 127.42, 127.07,124.30, 61.07, 53.93, 53.71, 46.61, 42.97, 23.45.; 3.2.24. 1-(6-Bromopyridin-3-yl)-4-(3-phenylpropyl)-1,4-diazepane(28); A solution of 58 (598 mg, 1.68 mmol) and TFA (2.58 mL, 33.7 mmol) in DCM (20 mL) was stirred at rt for 16 h. The reaction mixture was evaporated in vacuo. The residue was added aq NaOH solution (4 M, 20 mL) and extracted with DCM (3 * 100 mL). The combined organic phases were dried (MgSO4), filtered, and evaporated in vacuo giving 1-(6-bromopyridin-3-yl)-1,4-diazepane as a yellow oil (274 mg, 64percent) that crystallizes over time. |
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