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Hydrochloric Acid → (Rac)-7-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-9-cyclopropyl-6-fluoro-9h-isothiazolo[5,4-b]quinoline-3,4-dione

HRID 1640961
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Reaktionsgleichung

Reaktionsgleichung von HRID 1640961
Cl.C(Cl)Cl.C(OC(=O)[NH:11][CH:12]1[CH2:21][CH2:20][C:19]2[C:14](=[CH:15][CH:16]=[C:17]([C:22]3[CH:31]=[C:30]4[C:25]([C:26](=[O:39])[C:27]5[C:37](=[O:38])[NH:36][S:35][C:28]=5[N:29]4[CH:32]4[CH2:34][CH2:33]4)=[CH:24][C:23]=3[F:40])[CH:18]=2)[CH2:13]1)(C)(C)C>C(O)(=O)C>[NH2:11][CH:12]1[CH2:21][CH2:20][C:19]2[CH:18]=[C:17]([C:22]3[CH:31]=[C:30]4[C:25]([C:26](=[O:39])[C:27]5[C:37](=[O:38])[NH:36][S:35][C:28]=5[N:29]4[CH:32]4[CH2:34][CH2:33]4)=[CH:24][C:23]=3[F:40])[CH:16]=[CH:15][C:14]=2[CH2:13]1
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Komponenten

5

Edukt 3

HCID 313Hydrochloric Acid2×HCID 6344Dichloromethane2×HCID 58426875(Rac)-tert-butyl[6-(9-cyclopropyl-6-fluoro-3,4-dioxo-2,3,4,9-tetrahydro-isothiazolo[5,4-b]quinolin-7-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

Produkt 1

HCID 59999527(Rac)-7-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-9-cyclopropyl-6-fluoro-9h-isothiazolo[5,4-b]quinoline-3,4-dione

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 176Acetic AcidLösungsmittel

Versuchsvorschrift

In air, a solution of hydrogen chloride in acetic acid (1 M, 1.8 mL) is added at room temperature to a solution of methylene chloride (0.6 mL) containing (rac)-tert-Butyl[6-(9-cyclopropyl-6-fluoro-3,4-dioxo-2,3,4,9-tetrahydro-isothiazolo[5,4-b]quinolin-7-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (11.4 mg, 0.022 mmol). A yellow precipitate begins to appear within minutes of addition of the solution of hydrogen chloride. After stirring the mixture at room temperature for 18 h, additional methylene chloride is added (2 mL). The precipitate is collected by filtration, washed with methylene chloride (4×5 mL), and dried in vacuo to give pure 31 (97% purity by HPLC analysis) as a yellow powder. mp >257-258° C. dec. 1H NMR (DMSO-d6, 60° C.): δ 1.21 (m, 2H, c-Pr CH2), 1.29 (m, 2H, c-Pr CH2), 1.80 (m, 1H, H-3), 2.12 (m, 1H, H-3), 2.83 (dd, J=17.0 Hz, 10.0 Hz, 1H, H-1), 2.90 (m, 2H, H-4), 3.13 (dd, J=17.0 Hz, 6.0 Hz, 1H, H-1), 3.46 (m, 1H, H-2), 3.57 (m, 1H, c-Pr CH), 7.25 (d, J=8.0 Hz, 1H, H-8), 7.37 (s, 1H, H-5), 7.39 (d, J=8.0 Hz, 1H, H-7), 7.93 (d, JH-F=10.5 Hz, 1H, ITQ H-5), 8.01 (d, JH-F=6.5 Hz, 1H, ITQ H-8). 19F{1H} NMR (DMSO-d6, 60° C.): δ −123.3 (s). NMR spectra collected at room temperature contained broad, unresolved signals. LCMS m/z calcd for C23H20FN3O2S ([M]+) 421. Found 422 ([M+H]+). HRMS m/z calcd for C23H20FN3NaO2S ([M+Na]+) 444.1158. Found 444.1152.

Aufarbeitung

  1. filtrationThe precipitate is collected by filtration
  2. washwashed with methylene chloride (4×5 mL)
  3. customdried in vacuo
  4. customto give pure 31 (97% purity by HPLC analysis) as a yellow powder
  5. customNMR spectra collected at room temperature

Quellen und Nachweise

ORD-Eintrag
ord-0722276113914cd9bad76bd56753c507
Quelldatensatz
uspto-grants-2012_02
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08114888B2

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