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[ CAS No. 108149-63-9 ] {[proInfo.proName]}

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Chemical Structure| 108149-63-9
Chemical Structure| 108149-63-9
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Quality Control of [ 108149-63-9 ]

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Product Details of [ 108149-63-9 ]

CAS No. :108149-63-9 MDL No. :MFCD06202686
Formula : C11H21NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DWFOEHLGMZJBAA-MRVPVSSYSA-N
M.W : 231.29 Pubchem ID :11053464
Synonyms :

Calculated chemistry of [ 108149-63-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.68
TPSA : 59.0 ?2

Pharmacokinetics

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) : -7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 0.83
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.53
Solubility : 6.78 mg/ml ; 0.0293 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 5.16 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.06
Solubility : 20.3 mg/ml ; 0.0877 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.33

Safety of [ 108149-63-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108149-63-9 ]

* 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.

  • Downstream synthetic route of [ 108149-63-9 ]

[ 108149-63-9 ] Synthesis Path-Downstream   1~11

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YieldReaction ConditionsOperation in experiment
(S)-4-Formyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester Add dropwise over 2 hours a solution of pyridine sulfur trioxide (390 g, 2452.83 mmol) in dimethylsulfoxide (1600 mL) to a 6 C. maintained solution of <strong>[108149-63-9](S)-4-hydroxymethyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester</strong> (350 g, 1515.15 mmol) in diisopropylethylamine (1225 mL) with a dimethylsulfide trap. Over 30 minutes add water (1050 mL) keeping temperature below 15 C. Stir at 15 C. for 1.5 hours under a stream of nitrogen. Extract with ethyl acetate (5 L), wash with 5%-aqueous citric acid (2*1.5 L), saturated aqueous sodium chloride (2*1.5 L), dry (magnesium sulfate), filter, and concentrate to give the desired compound which is used in the next reaction without further purification (365 g). MS(ES): m/z=230 [M+H]
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YieldReaction ConditionsOperation in experiment
85% With sodium tetrahydroborate; In tetrahydrofuran; methanol; at 0℃; for 1.08333h;Reflux; To an ice-cold solution of 5 (3.0 g, 11.6 mmol) in anhydrousTHF (20 mL) was added NaBH4 (4.38 g, 116 mmol) with stirring. After 25 min, MeOH (8 mL) was slowly added. The mixture was warmed to reflux and stirred for 40 min.The resulting suspension was concentrated under reduced pressure and EtOAc (100 mL) was added. The organic layer was washed with water (2 X 50 mL), dried over Na2SO4, filtered and concentrated to give 6 as colorless oil (2.67 g,85% yield): [alpha]D21 +21.7 (c 1.2, CHCl3), lit: []D20 +23.8 (c1.2, CHCl3) [17]; IR v 3436, 2979, 2937, 2880, 1671, 1477,1456, 1388, 1365 cm-1; 1H NMR (200 MHz, CDCl3) (ppm): 3.92-3.47 (m, 6H, CH2OH, CH2O, OH, CHN), 1.47,1.41 (s, 15H, C(CH3)2, C(CH3)3); 13C NMR (50 MHz, CDCl3) (ppm): 153.68 (C=O), 93.83 (C), 80.92 (C(CH3)3),65.10, 64.24 (CH2O, CH2OH), 59.21 (CHN), 28.25(C(CH3)3), 27.04, 24.37 (CH3).
74% With methanol; lithium borohydride; In tetrahydrofuran; at 20℃; for 2h;Cooling with ice; (iS)-ter/-Butyl 4-(hydroxymethyl)-2,2-dimethyloxazolidine-3-carboxylate (2). To an ice cold solution of commercially available 1 (35 g, 135 mmol) in THF MeOH (500 mL (95:5)) was added LiBH4 (5.9 g, 271 mmol) portionwise and the suspension was stirred for 2 h at RT. The reaction mixture was cooled and quenched with ice. Solvent was removed under reduced pressure, and water was added. The aqueous layer was extracted with EtOAc, concentrated and chromatographed (EtOAc:hexanes, 3:7) to yield 2 (23 g, 74 % yield).
74% With lithium borohydride; In tetrahydrofuran; methanol; at 20℃; for 2h;Cooling with ice; To an ice cold solution of commercially available 1 (35 g, 135 mmol) in THF/MeOH (500 mL (95:5)), was added LiBH4 (5.9 g, 271 mmol) portionwise and the suspension was stirred for 2 h at RT. The reaction mixture was cooled and quenched with ice. Solvent was removed under reduced pressure, and water was added. The aqueous layer was extracted with EtOAc, concentrated and chromatographed (EtOAc:hexanes, 3:7) to yield 2 (23 g, 74 % yield).
A solution of (i?)-3-tert-butyl 4-methyl 2,2-dimethyloxazolidine-3,4-dicarboxylate (5 g, 19.3 mmol) in anhydrous diethyl ether was chilled in an ice bath and 1 M LiAlH4 in diethyl ether (38 mL, 38.6 mmol) was added dropwise under an N2 atmosphere. The reaction was allowed to warm to room temperature with stirring overnight. The reaction was quenched by slowly adding saturated aqueous Na2SO4 (5 mL). The slurry was filtered through a pad of Celite.The Celite pad was rinsed with EtOAc and the solution was dried in vacuo to yield (S)-tert-buty4-(hydroxymethyl)-2,2-dimethyloxazolidine-3-carboxylate (2.77 g, 12 mmol) as a clear oil.[M+H] calc'd for CnH2INO4, 232; found, 232.
With sodium tetrahydroborate; lithium chloride; In tetrahydrofuran; ethanol; at 0 - 20℃; for 12.5h; After a mixture of NaBH4 (5.2 g, 139 mmol) and LiCl (5.9 g,139 mmol) in dry EtOH (30 mL) was stirred for 30 min at 0 C, compound20 (6.0 g, 23 mmol) dissolved in 15 mL of dry THF wasadded. The resulting mixture was warmed to room temperatureand stirred for 12 h. The precipitate was filtered over Celite andwashed with EtOH. The filtrate was then evaporated and partitionedbetween ethyl acetate and brine. After the aqueous layerwas extracted with ethyl acetate (5), the organic layer was driedover Na2SO4 and concentrated in vacuo to afford the intermediatealcohol as a yellow oil. To a reaction mixture of dry THF (100 mL)containing 11 g (42 mmol) of PPh3, 8.2 g (56 mmol) of phthalimide,and 6.6 g (28 mmol) of the yellow oil, 22.7 mL (40% in toluene,50 mmol) of diethyl azodicarboxylate dissolved in dry THF(20 mL) was added dropwise while stirring in an ice bath. After12 h at ambient temperature, the solvent was evaporated, and theresulting residue was purified by column chromatography (hexane/ethyl acetate = 3:1) to afford 21 as white crystals (5.4 g, 53%).

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  • (R)-2,2-Dimethyl-4-((R)-3,3,3-trifluoro-2-methoxy-2-phenyl-propionyloxymethyl)-oxazolidine-3-carboxylic acid tert-butyl ester [ No CAS ]
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