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CAS No. : | 84378-44-9 | MDL No. : | MFCD08061420 |
Formula : | C13H10FN3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SFVXVWJBSJCRJO-UHFFFAOYSA-N |
M.W : | 275.24 | Pubchem ID : | 134757 |
Synonyms : |
Ro 15-3890
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.15 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 70.34 |
TPSA : | 75.43 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) : | -7.76 cm/s |
Log Po/w (iLOGP) : | 1.63 |
Log Po/w (XLOGP3) : | 0.31 |
Log Po/w (WLOGP) : | 1.18 |
Log Po/w (MLOGP) : | 1.09 |
Log Po/w (SILICOS-IT) : | 0.82 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.08 |
Solubility : | 2.27 mg/ml ; 0.00826 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.46 |
Solubility : | 9.61 mg/ml ; 0.0349 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.74 |
Solubility : | 0.497 mg/ml ; 0.00181 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.79 |
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 |
---|---|---|
100% | Stage #1: With sodium hydroxide In tetrahydrofuran; water at 20℃; Stage #2: With hydrogenchloride In water |
Flumazenil (0.5 g, 1.7 mmol) was suspended in THF (50 mL). Sodium hydroxide (10 mL of a 2M solution in water) was added and the suspended solid dissolved. The mixture was stirred at room temperature until judged complete by thin layer chromatography (TLC). The solvent was removed in vacuo and the residue dissolved in water, treated with 2M hydrochloric acid to precipitate the acid. The solid was filtered off and dried in vacuo to give a colourless solid (0.45 g, 100percent). 1H NMR (CD3OD): dH 3.24 (3H. s, CH3), 4.62 (1H, br d, J = 15.4 Hz, CHaHb), 5.19 (1H, br d, J = 15.4 Hz, CHaHb), 7.62 (1H, ddd, JHF = 12.5 Hz, JHH = 7.7 and 3.1 Hz, CFCHCH), 7.79 (1H, dd, JHF = 8.9 Hz, JHH = 3.1 Hz, CCHCF), 7.87 (1H, dd, JHF = 9.1 Hz, JHH = 4.5 Hz, CHCHCF), and 9.63 (1H, s, NCHN). |
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