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CAS No. : | 335165-68-9 | MDL No. : | MFCD00687415 |
Formula : | C19H21Br2N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 467.20 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 13 |
Fraction Csp3 : | 0.37 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 117.52 |
TPSA : | 40.43 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.72 cm/s |
Log Po/w (iLOGP) : | 3.4 |
Log Po/w (XLOGP3) : | 3.42 |
Log Po/w (WLOGP) : | 2.82 |
Log Po/w (MLOGP) : | 3.13 |
Log Po/w (SILICOS-IT) : | 3.74 |
Consensus Log Po/w : | 3.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.01 |
Solubility : | 0.00454 mg/ml ; 0.00000973 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.95 |
Solubility : | 0.0525 mg/ml ; 0.000112 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.47 |
Solubility : | 0.000156 mg/ml ; 0.000000335 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.94 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
99% | Example 16 (R)-1-(3.6-Dibromocarbazol-9-yl)-3-piperazin-1-yl-propan-2-ol The same method as employed in the preparation of Example 3 but starting from (R)-4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-piperazine-1-carboxylictert-butyl ester gave the title compound as a white solid in a 99% yield. M.p.: 303-304 C. 1H NMR (DMSO-d6, 300 MHz) delta 11.0 (br s, 1H), 9.56 (br s, 2H), 8.46 (d, 2H, J= 1.9 Hz), 7.72 (d, 2H, J= 8.8 Hz), 7.60 (dd, 2H, J= 8.8, 1.9 Hz), 5.92 (br s, 1H), 4.40 (br s, 3H), 3.56-3.37 (m, 10H). 98%ee (ChiralPak AD column, rt, isohexane:EtOH:TEA (90:10:0.1), 240 nM, 1 mL/min). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | Example 15 (S)-1-(3.6-Dibromocarbazol-9-yl)-3-piperazin-1-yl-propan-2-ol The same method as employed in the preparation of Example 3 but starting from (S)-4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-piperazine-1-carboxylictert-butyl ester gave the title compound as a white solid in a 98% yield. M.p.: 304-305 C. 1H NMR (DMSO-d6, 300 MHz) delta 11.0 (br s, 1H), 9.56 (br s, 2H), 8.46 (d, 2H, J= 1.9 Hz), 7.72 (d, 2H, J= 8.8 Hz), 7.60 (dd, 2H, J= 8.8, 1.9 Hz), 5.92 (br s, 1H), 4.40 (br s, 3H), 3.56-3.37 (m, 10H). 96%ee (ChiralPak AD column, rt, isohexane:EtOH:TEA (90:10:0.1), 240 nM, 1 mL/min). |
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