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CAS No. : | 59767-13-4 | MDL No. : | MFCD01665131 |
Formula : | C22H29Cl2NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YFCVXQAEHQJKQG-UHFFFAOYSA-N |
M.W : | 394.38 | Pubchem ID : | 44183616 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.45 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 116.8 |
TPSA : | 12.47 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.35 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 6.13 |
Log Po/w (WLOGP) : | 5.81 |
Log Po/w (MLOGP) : | 4.6 |
Log Po/w (SILICOS-IT) : | 5.53 |
Consensus Log Po/w : | 4.41 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.09 |
Solubility : | 0.000319 mg/ml ; 0.000000808 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.17 |
Solubility : | 0.000264 mg/ml ; 0.00000067 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.47 |
Solubility : | 0.0000132 mg/ml ; 0.0000000336 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.26 |
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 |
---|---|---|
44%; 40% | With CHIRALPAK AY-H; In ethanol; diethylamine;Resolution of racemate; | 1. The L-<strong>[59767-13-4]setastine hydrochloride</strong> can be synthesized by the SFC method. The Daicel chiral column <strong>[59767-13-4]setastine hydrochloride</strong> racemic (provided by Anhui Kelong medicine research institute) is used for chiral isomer separation by the Daicel preparation equipment, and its corresponding component is collected, so that pure optical isomers can be obtained by rotary evaporators. Column model for Daicel preparation equipment is CHIRALPAK AY-H (5 cm I.D.×25 cm L.), and the mobile phase is CO2/EtOH/DEA=85/15/0.1 (v/v), and the flow rate is 100 g/min. The yield for the synthesis method is 40%, which means that 0.5 gram of L-<strong>[59767-13-4]setastine hydrochloride</strong> is obtained by adding 0.2 g of <strong>[59767-13-4]setastine hydrochloride</strong> racemic. The ee value is 98%, and [a]D20=-7.4 (c1.00, CH30H). NMR results were as follows: [0050] (1H)-NMR (DMSO-d6, delta (ppm)): 1.56-1.65 (4H), 1.82-1.87 (4H), 1.87 (3H), 3.17-3.37 (4H), 3.32 (2H), 3.60 (2H), 7.20-7.41 (9H). [0051] Meanwhile, 0.22 grams of D-<strong>[59767-13-4]setastine hydrochloride</strong> are obtained, which has the yield for generating D-<strong>[59767-13-4]setastine hydrochloride</strong> is 44%, and ee value thereof is 98.5%. |
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