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852821-06-8

852821-06-8 Structure

852821-06-8 Structure
IdentificationBack Directory
[Name]

TP808
[CAS]

852821-06-8
[Synonyms]

TP808
CS-1875
EOS-61977
TP808;TP 808
TP 808, >=98%
(4aS,8aS,9S)-3-(Benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2
3-Benzyloxy-4a-(tert-butyl-dimethyl-silanyloxy)-9-dimethylamino-8a,9-dihydro-4aH,8H-naphtho[2,3-d]isoxazole-4,5-dione
(4aS,8aS,9S)-3-(Benzyloxy)-4a-((tert-butyldiMethylsilyl)oxy)-9-(diMethylaMino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4,5(4aH,8H)-dione
(4aS,8aS,9S)-3-(benzyloxy)-4a-(tert-butyldimethylsilyloxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4,5(4aH,8H)-dione TP808
(4aS,8aS,9S)-9-(Dimethylamino)-4a-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-8a,9-dihydro-3-(phenylmethoxy)-naphth[2,3-d]isoxazole-4,5(4aH,8H)-dione
Naphth[2,3-d]isoxazole-4,5(4aH,8H)-dione, 9-(dimethylamino)-4a-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-8a,9-dihydro-3-(phenylmethoxy)-, (4aS,8aS,9S)-
(4aS,8aS,9S)-9-(Dimethylamino)-4a-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-8a,9-dihydro-3-(phenylmethoxy)-naphth[2,3-d]isoxazole-4,5(4aH,8H)-dione TP-808
[Molecular Formula]

C26H34N2O5Si
[MDL Number]

MFCD28023585
[MOL File]

852821-06-8.mol
[Molecular Weight]

482.64
Chemical PropertiesBack Directory
[Melting point ]

150-151℃ (ethyl acetate hexane )
[Boiling point ]

573.8±50.0 °C(Predicted)
[density ]

1.18±0.1 g/cm3(Predicted)
[storage temp. ]

Inert atmosphere,2-8°C
[solubility ]

DMF: 20 mg/ml
[form ]

A crystalline solid
[pka]

5.25±0.40(Predicted)
[color ]

White to off-white
[Optical Rotation]

149.00°(C=0.01g/mL, CHCL3, 20°C, 589nm)
[InChIKey]

SLXLVVLJLQJWFG-JCWFFFCVSA-N
[SMILES]

O1C2[C@@H](N(C)C)[C@@]3([H])[C@@](O[Si](C(C)(C)C)(C)C)(C(=O)C=2C(OCC2=CC=CC=C2)=N1)C(=O)C=CC3
Questions And AnswerBack Directory
[Uses]

(4aS,8aS,9S)-3-(Benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4,5(4aH,8H)-dione serves as a highly versatile intermediate for the construction of diverse tetracycline antibiotics.
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P305+P351+P338
Spectrum DetailBack Directory
[Spectrum Detail]

TP808(852821-06-8)1HNMR
Hazard InformationBack Directory
[Synthesis]

Naphth[2,3-d]isoxazole-4,5(4aH,8H)-dione, 9-(dimethylamino)-8a,9-dihydro-4a-hydroxy-3-(phenylmethoxy)-, (4aS,8aS,9S)-

856906-36-0

Trifluoromethanesulfonic acid tert-butyldimethylsilyl ester

69739-34-0

TP808

852821-06-8

2,6-Dimethylpyridine (75.0 μL, 0.640 mmol, 5.0 eq.) and tert-butyldimethylsilyl trifluoromethanesulfonate (88.0 μL, 0.380 mmol, 3.0 eq.) were sequentially added to a solution of (4AS,8aS,9S)-3-(phenylmethoxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4. 5(4aH,8H)-dione (47.0 mg, 0.130 mmol, 1.0 equiv) in a solution of dichloromethane (3 mL). The reaction mixture was stirred at 23 °C for 3 hours. Subsequently, it was quenched by addition of aqueous potassium phosphate buffer solution (pH 7.0, 0.2 M, 15 mL). The reaction mixture was extracted with dichloromethane (2 x 20 mL), the organic phases were combined and dried over anhydrous sodium sulfate. The dried organic phase was filtered and the filtrate was concentrated to give (4AS,8aS,9S)-3-(benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphthaleno[2,3-d]isoxazole-4,5(4aH,8H)-dione (56.0 mg, 91% yield) as a white crystalline solid. Melting point: 157-158°C (decomposition); Thin layer chromatography Rf value: 0.54 (ethyl acetate:hexane = 1:3); 1H NMR (500 MHz, CDCl3) δ 7.51 (d, 2H, J = 1.5 Hz, ArH), 7.50-7.34 (m, 3H, ArH), 6.94 (m, 1H, =CHCH2), 6.10 ( ddd, 1H, J = 10.3, 1.5, 1.5 Hz, =CHC(O)), 5.36 (m, 2H, OCH2Ar), 3.79 (d, 1H, J = 10.7 Hz, CHN(CH3)2), 2.83 (m, 2H, =CCH2), 2.78 (m, 1H, C3CH), 2.46 (s, 6H, N(CH3) 2), 0.84 (s, 9H, C(CH3)3), 0.27 (s, 3H, SiCH3), 0.06 (s, 3H, SiCH3); 13C NMR (125 MHz, CDCl3) δ 193.4, 187.9, 181.6, 167.7, 149.5, 135.2, 128.8, 128.8, 128.8 , 128.6, 108.6, 83.5, 72.8, 59.8, 48.1, 42.2, 26.3, 25.8, 19.3, -2.2, -3.8; FTIR (neat, cm-1) 2942 (s), 1719 (s, C=O), 1678 (s, C=O), 1602 (m), 1510 (s), 1053 (s, C-O), 733 (s); HRMS (ES) m/z calculated value (C26H34N2O5Si + H)+ 483.2315, measured value 483.2321.

[References]

[1] Patent: WO2005/112945, 2005, A2. Location in patent: Page/Page column 94-95
[2] Organic Process Research and Development, 2017, vol. 21, # 3, p. 377 - 386
[3] Patent: WO2010/126607, 2010, A2. Location in patent: Page/Page column 123/251
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