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CAS No. : | 41921-63-5 | MDL No. : | MFCD12755900 |
Formula : | C9H10N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HPOQPYOUJYHQND-UHFFFAOYSA-N |
M.W : | 162.19 | Pubchem ID : | 13724741 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 53.65 |
TPSA : | 41.13 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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 1.51 |
Log Po/w (XLOGP3) : | 0.96 |
Log Po/w (WLOGP) : | 0.41 |
Log Po/w (MLOGP) : | 1.38 |
Log Po/w (SILICOS-IT) : | 1.45 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.82 |
Solubility : | 2.45 mg/ml ; 0.0151 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.41 |
Solubility : | 6.29 mg/ml ; 0.0388 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.21 |
Solubility : | 0.1 mg/ml ; 0.000618 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.09 |
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 |
---|---|---|
75% | at 0 - 20℃; for 43 h; Heating / reflux | To a solution of 2- (2-amino-ethyl)-phenylamine (5.6 g, 41 mmol) in tetrahydrofuran (400 ML) was added 1, 1#x0;-CARBONYLDIIMIDAZOLE (6.67 g, 41 mmol) at 0#x0C with stirring. The solution was stirred at 0 #x0;C for 1 h, then at room temperature for 18 h, and then refluxed for 24 h. The solid was removed by filtration. The filtrate was concentrated under vacuum, and the residue was purified by silica gel chromatography (2.5percent to 5percent of methanol in chloroform) to give the 1, 3,4, 5-tetrahydro-benzo [d] [1, 3] diazepin-2-one (Yield: 5.0 g, 75percent). 1H NMR (400 MHz, DMSO-d6) : 8 8.60 (s, 1H), 7.05 (m, 4H), 6.80 (t, 1H), 3.20 (m, 2H), 2.85 (m, 2H). MS: m/z 163 (MH+). |
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