(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid
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(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid
structure -
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CAS No:
196404-55-4
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Formula:
C22H25NO6
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Chemical Name:
(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid
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Synonyms:
(4R,5R)-3-(2,2-Dimethylpropanoyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid;(4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)--phenyl-5-oxazolidinecarboxylic acid;(4S,5R)-2-(4-methoxyphenyl)-4-phenyl-3,5-Oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl)ester;side chain of docetaxel;(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid;(4S,5R)-2-(4-Methoxyphenyl)-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-tert-butyl ester;(4S,5R)-3-tert-Butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid;(4S,5R)-2-(4-Methoxy-phenyl)-3-N-Boc-4-phenyl-3,5-oxazolidine carboxylic acid
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CAS No:
(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid Basic Attributes
399.44
399.168182
1592732-453-0
DTXSID10457445
29349990
Characteristics
85.3
3.5
1.238
134-138℃
573.8±50.0 °C(Predicted)
300.8±30.1 °C
1.568
5.25E-14mmHg at 25°C
2.99±0.60(Predicted)
2-8°C
Safety Information
24/25
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid Use and Manufacturing
10141] The product obtained in the previous step (4.83 g, 9.88 mmol) was dissolved in 10 ml of methanol, into which1.0 g of palladium hydroxide was added. Hydrogen wasintroduced (20 psi) at room temperature and reacted forabout 1 h, the completion of the reaction was monitored by TLC. The reaction liquid was filtered, concentrated, separated and purified by column chromatography (petroleum ether/ethyl acetate=5:1), to give the final product as a white solid (2.68 g, 67.9percent).h. Preparation of (4S, 5R)-3-t-butoxy carbonyl-2-(4-methoxyphenyl)-4-phenyl-5-oxazolidine carboxylic acid (0164) methanol, into which 1.0 g of palladium hydroxide was added. Hydrogen was introduced (20 psi) at room temperature and reacted for about 1 h, the completion of the reaction was monitored by TLC. The reaction liquid was filtered, concentrated, separated and purified by column chromatography (petroleum ether/ethyl acetate=5:1), to give the final product as a white solid (2.68 g, 67.9percent).The above mention product 7 dissolved with ΜeOΗ, added dilute NaOH and stir at room temperature, TLC has been monitored after completion of the reaction and remove MeOH, the residue is diluted with Ac0Et / H20, static stratification. Into the aqueous phase added the AcOEt, and adjust the pH with dilute hydrochloric acid. The mixture is allowed to stand for separation, the organic phase has been separated, and the aqueous phase has been extracted with AcOEt, the combined organic phases are washed with water, dried over anhydrous MgS04, the solvent has been removed, and then obtained benzooxazoline carboxylic acid 8, yield of both steps is 92percent.
(4S,5R)-3-tert-Butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidine carboxylic acid is an intermediate/impurity for docetaxel hydrate (D494420). It can also be used to synthesize quinoline-docetaxel analogues which exhibit anticancer activity.
Computed Properties
Molecular Weight:399.4
XLogP3:3.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:399.16818752
Monoisotopic Mass:399.16818752
Topological Polar Surface Area:85.3
Heavy Atom Count:29
Complexity:574
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid
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