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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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* Storage: {[proInfo.prStorage]}
CAS No. : | 123-00-2 | MDL No. : | MFCD00006184 |
Formula : | C7H16N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UIKUBYKUYUSRSM-UHFFFAOYSA-N |
M.W : | 144.21 g/mol | Pubchem ID : | 61055 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.25 |
TPSA : | 38.49 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.67 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | -0.69 |
Log Po/w (WLOGP) : | -0.71 |
Log Po/w (MLOGP) : | -0.31 |
Log Po/w (SILICOS-IT) : | 0.56 |
Consensus Log Po/w : | 0.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.1 |
Solubility : | 114.0 mg/ml ; 0.792 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.36 |
Solubility : | 328.0 mg/ml ; 2.27 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.9 |
Solubility : | 18.2 mg/ml ; 0.126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 | UN#: | 2735 |
Hazard Statements: | H302-H314 | Packing Group: | Ⅲ |
GHS Pictogram: |
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* 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 |
---|---|---|
22% | With sodium tetrahydroborate; hydrogen; nickel dichloride In <i>tert</i>-butyl alcohol at 70℃; for 8 h; | Similarly to the described above, using sodium borohydride (0.6 g, 0.016 mol), 15 mL of tert-butanol, anhydrous nickel(II) chloride (1.0 g, 0.008 mol), and nitrile 1n (14 g, 0.1 mol). The reaction duration was 8h, the temperature was 70°C. Morpholine 9n, content 22 wt percent. Mass spectrum, m/e (Irel, percent): 88.8 (2) [ M+2], 87.9 (59) [ M+ 1], 86.8 (67) [M], 86.0 (100), 56.9(86), 55.9 (98), 41.9 (28). 3-N-Morpholino-1-aminopropane 2n, content 59 wt percent. Mass spectrum, m/e(Irel, percent): 145.0 (5) [ M+ 1], 128.0 (1.5), 126.8 (7),113.0 (32), 101.0 (11), 100.0 (100), 86.0 (7), 72.0 (10),70.0 (30), 57.0 (11), 56.0 (35), 42.0 (30). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With N-ethyl-N,N-diisopropylamine In iso-butanol at 120℃; for 0.5 h; Microwave irradiation | 4Synthesis of EHop-016 [0031] 1H and 13C NMR spectra were recorded on a Bruker 400 MHz Spectrometer. Mass spectra were obtained on a Hewlett Packard 6890N GC/MS Spectrometer. All chemicals were purchased from Sigma Aldrich Chemical Company. The synthesis of EHop-016 (5) was performed in two steps according to the reaction scheme provided in FIG. 1(A), and carried out analogous to the procedure described in (58). (2-Chloro-pyrimidin-4-yl)-(9-ethyl-9H-carbazol-3-yl)-amine 3 was obtained as a pure compound in a yield of 53percent. The product was identified with TLC, NMR and GC/MS. Rf=0.23 (3:1, Hexane-Ethyl Acetate); 1H NMR (DMSO-d6, 400 MHz) δ 1.32 (t, J=6.9 Hz, 3H), 4.45 (q, J=6.6 Hz, 2H), 6.72 (s, 1H), 7.20 (t, J=7.36 Hz, 1H), 7.47 (t, J=7.30 Hz, 1H), 7.56 (s, 1H), 7.62 (t, J=8.68 Hz, 1H), 8.11 (t, J=7.36 Hz, 1H), 8.27 (s, 1H), 10.1 (s, 1H); 13C (DMSO-d6, 100 MHz) δ 13.7, 37.0, 109.2, 109.4, 115.0, 118.7, 120.3, 121.3, 121.9, 122.3, 125.9, 129.9, 136.9, 140.0, 156.9, 159.6, 162.4; LRGC-MS m/z (rel percent):[M]+ 276 (100), [M-Cl]+ 241 (40), [M-C5H5N3Cl]+ 134 (26). N4-(9-Ethyl-9H-carbazol-3-yl)-N2-(3-morpholin-4-yl-propyl)-pyrimidine-2,4-diamine 5 (EHop-016) was obtained as a pure compound in a yield of 93percent. The product was identified to be essentially pure by TLC and NMR: Rf=0.34 (9:1, CH2Cl2—MeOH); 1H NMR (DMSO-d6, 400 MHz) δ 1.31 (t, J=7.0 Hz, 3H), 1.73 (m, 2H), 2.32 (m, 2H), 2.34 (t, J=6.89 Hz, 8H), 3.52 (m, 2H), 4.42 (q, J=7.0 Hz, 2H), 5.98 (d, J=5.7 Hz, 1H), 6.69 (t, J=5.3 Hz, 1H), 7.16 (t, J=7.4, 1H), 7.43 (t, J=7.2 Hz, 1H), 7.53 (t, J=9.0 Hz, 4H), 7.81 (d, J=5.4 Hz, 1H), 8.10 (s, 1H), 8.66 (s, 1H), 9.1 (s, 1H); 13C (DMSO-d6, 100 MHz) δ 13.7, 26.2, 36.9, 53.4, 56.3, 66.2, 108.9, 109.0, 118.2, 119.7, 120.2, 122.0, 122.2, 125.6, 132.5, 135.5, 139.9, 159.8, 160.9, 162.1. |
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