Synonym: 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
CAS Number: 852913-19-0
Empirical Formula (Hill Notation): C29H30F6N4OS
Molecular Weight: 596.63
MDL Number: MFCD16875669
Linear Formula: C29H30F6N4OS
Product Type: Chemical
| assay |
≥89.0% (HPLC) |
| |
90% |
| form |
lumps |
| functional group |
amine |
| |
fluoro |
| |
thiourea |
| 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 |
| optical activity |
[α]/D -107.0±5.0°, c = 1 in chloroform |
| Quality Level |
100  |
| SMILES string |
CC[C@H]1CN2CCC1CC2[C@@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccnc5ccc(OC)cc45 |
| Application: |
Highly enantioselective conjugate addition of nitromethane to chalcones using bifunctional cinchona organocatalysts |
| Packaging: |
250 mg in glass bottle |
| Packaging: |
Bottomless glass bottle. Contents are inside inserted fused cone. |
| Symbol |
 GHS06 |
| Signal word |
Danger |
| Hazard statements |
H301 |
| Precautionary statements |
P301 + P310 |
| Hazard Codes |
T |
| Risk Statements |
25 |
| Safety Statements |
45 |
| RIDADR |
UN 2811 6.1 / PGIII |
| WGK Germany |
WGK 3 |
| Flash Point(F) |
Not applicable |
| Flash Point(C) |
Not applicable |
| Purity |
≥89.0% (HPLC); 90% |
| UNSPSC |
12352005 |
