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CAS No. : | 142217-80-9 | MDL No. : | MFCD09750979 |
Formula : | C53H49N5O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 819.99 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 62 |
Num. arom. heavy atoms : | 45 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 17 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 243.72 |
TPSA : | 92.55 Ų |
GI absorption : | Low |
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) : | -4.09 cm/s |
Log Po/w (iLOGP) : | 6.0 |
Log Po/w (XLOGP3) : | 10.16 |
Log Po/w (WLOGP) : | 9.98 |
Log Po/w (MLOGP) : | 5.42 |
Log Po/w (SILICOS-IT) : | 9.31 |
Consensus Log Po/w : | 8.17 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -10.74 |
Solubility : | 0.0000000149 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -12.04 |
Solubility : | 0.0000000008 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -17.96 |
Solubility : | 8.97e-16 mg/ml ; 1.09e-18 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 6.87 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
88% | With hydrogenchloride; titanium tetrachloride; zinc In tetrahydrofuran; dichloromethane; water at -30 - 20℃; Inert atmosphere; Sealed tube; Molecular sieve | Step (1) Preparation of intermediate IX, in a sealed nitrogen-filled 20L reaction bottle, 3.8kg of zinc powder and 10wtpercent hydrochloric acid (12.5L) were sequentially added, stirred at room temperature for 10-15min, suction filtered, washed with purified water to neutral, Wash with 3.0L ethanol, 4.5L tetrahydrofuranPolyester, 40 ± 2 ° C vacuum drying 4-4.5h to obtain about 3kg activated zinc powder. The activated zinc powder is sealed and stored under vacuum.In a 100L reactor, evacuate, replace N2, add 40L of dry (type A molecular sieve drying) tetrahydrofuran, add dry activated 3kg zinc powder and 1.3L of dibromomethane with stirring, and cool the mixture to -70~-55 °C And then drop1140 ml of titanium tetrachloride was added dropwise, stirred for 1 h, then warmed up, reacted for 48 ± 0.5 h, and sealed for use.The olefination reagent was cooled to -20-30 ° C, and 1.2 kg of a solution of Intermediate VIII in 20 L of dichloromethane was added dropwise. After the addition, the temperature was raised to 15-20 ° C and the reaction was stirred for 180 ± 10 min. TLC was used to detect the endpoint of the reaction. The reacted solution was pumped into a 200 L reaction vessel (30 L of dichloromethane, 100 L of purified water, 10 kg of sodium hydrogencarbonate mixed system) and stirred for 60-70 min. The mixture was washed with a stainless steel centrifuge, and the filter cake was washed twice with dichloromethane (16L). The combined filtrates were collected and separated, and the aqueous phase was extracted with dichloromethane (16L×2).Concentrate to dryness in vacuo at 25-30 ° C to give 6-benzyloxy-9-((1S,3R,3S)-4-benzyloxy-3-benzyloxymethyl-2-methylenecyclopentyl) -N-((4-methoxybenzene)The product is a yellow powder of diphenylmethyl)-9H-indol-2-amine, intermediate IX, a single step yield of 88percent and a purity of 93.6percent. |
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