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690384

Sigma-Aldrich

N-[3,5-Bis(trifluoromethyl)phenyl]-N′-[(8a,9S)-10,11-dihydro-6′-methoxy-9-cinchonanyl]thiourea

90%

Synonym(s):

1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea, epi-N-Dihydroquinyl-N′-bis(3,5-trifluoromethyl)phenylthiourea

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About This Item

Empirical Formula (Hill Notation):
C29H30F6N4OS
CAS Number:
852913-19-0
Molecular Weight:
596.63
MDL number:
MFCD16875669
UNSPSC Code:
12352005
PubChem Substance ID:
329761334
NACRES:
NA.22

Quality Level

100

assay

≥89.0% (HPLC)
90%

form

lumps

optical activity

[α]/D -107.0±5.0°, c = 1 in chloroform

functional group

amine
fluoro
thiourea

SMILES string

CC[C@H]1CN2CCC1CC2[C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccnc5ccc(OC)cc45

InChI

1S/C29H30F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h4-6,8,11-14,16-17,25-26H,3,7,9-10,15H2,1-2H3,(H2,37,38,41)/t16-,17-,25-,26-/m0/s1

InChI key

KBYUJTLQXUVPQI-FRSFCCSCSA-N

Related Categories

Application

Highly enantioselective conjugate addition of nitromethane to chalcones using bifunctional cinchona organocatalysts

Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

pictograms

Skull and crossbones
GHS06

signalword

Danger

hcodes

H301

Hazard Classifications

Acute Tox. 3 Oral

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

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Certificates of Analysis (COA)

Lot/Batch Number
BCCC6520
BCBX7551
BCBV0735
BCBQ0526V
BCBK8976V

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Urea- and thiourea-substituted cinchona alkaloid derivatives as highly efficient bifunctional organocatalysts for the asymmetric addition of malonate to nitroalkenes: inversion of configuration at C9 dramatically improves catalyst performance.
Séamus H McCooey et al.
Angewandte Chemie (International ed. in English), 44(39), 6367-6370 (2005-09-02)
Benedek Vakulya et al.
Organic letters, 7(10), 1967-1969 (2005-05-07)
Cinchona alkaloid-derived chiral bifunctional thiourea organocatalysts were synthesized and applied in the Michael addition between nitromethane and chalcones with high ee and chemical yields.

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