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CAS No. : | 486460-09-7 | MDL No. : | MFCD06659118 |
Formula : | C14H16F3NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FTWHJNNFVISGNQ-LLVKDONJSA-N |
M.W : | 319.28 | Pubchem ID : | 7146200 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.43 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 71.22 |
TPSA : | 75.63 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 2.46 |
Log Po/w (XLOGP3) : | 2.82 |
Log Po/w (WLOGP) : | 3.88 |
Log Po/w (MLOGP) : | 3.15 |
Log Po/w (SILICOS-IT) : | 2.99 |
Consensus Log Po/w : | 3.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.34 |
Solubility : | 0.147 mg/ml ; 0.000461 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.07 |
Solubility : | 0.0274 mg/ml ; 0.000086 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.99 |
Solubility : | 0.0324 mg/ml ; 0.000102 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.15 |
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: for 3 h; Reflux Stage #2: With sodium carbonate In 1,4-dioxane; water at 0 - 20℃; Alkaline conditions |
4.5 (R)-2-(tert-Butoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid 5 The heterocyclic intermediate 4 (690 mg, 1.13 mmol) was refluxed in 57percent HI (10 mL) for 3 h. The reaction mixture was evaporated under vacuum, after which water (23 mL) containing Na2CO3 (1.6 g, 15 mmol) was added (reaction mixture pH should be basic), and cooled to 0 °C. Di-tert-butyl dicarbonate (567 mg, 2.3 equiv) in 1,4-dioxane (14 mL) was added slowly and stirred for 12 h, then slowly warmed up to rt. Water was added to the reaction mixture and extracted with ether. The aqueous layer was acidified with aqueous citric acid solution up to pH 2 and extracted with ethyl acetate. The combined organic layer was washed with brine, dried over anhydrous Na2SO4, filtered, and evaporated under vacuum. The crude product was purified by column chromatography eluting with 30percent ethyl acetate in hexane and afforded a white powder in about quantitative yield. Mp: 107-110 °C; [α]D25.3 = -1.5 (c 0.12, CH3OH); {lit. 16 [α]D20 = -3.5 (c 1.0, CH3OH)}; 1H NMR (400 MHz, CD3OD) δ 1.37 (s, 9H), 2.87-2.82 (m, 1H), 3.31-3.22 (m, 1H), 4.38-4.34 (m, 1H), 7.23-7.07 (m, 2H); 13C NMR (100 MHz, CD3OD) δ 27.2, 30.4, 30.7, 53.2, 54.5, 79.2, 80.1, 104.6, 104.8, 104.8, 105.1, 118.9, 119.0, 119.1, 121.1, 121.3, 145.1, 145.2, 147.5, 147.6, 150.0, 150.1, 150.2, 155.2, 155.3, 155.5, 156.2, 157.6, 157.7, 173.1; MS (ESI) m/z: 219.9 (M+1H-t-Boc)+. HRMS (ESI) (M+1H-t-Boc)+: calcd for C14H16F3NO4: 220.0585; found: 220.0576. |
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