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Merck
CN

693472

(S)-2-[[(1R,2R)-2-[[[3,5-Bis(tert-butyl)-2-hydroxyphenyl]methylene]amino]cyclohexyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide

technical grade

Synonym(s):

(2S)-2-[[[[(1R,2R)-2-[[[3,5-Bis(1,1-dimethylethyl)-2-hydroxyphenyl]methylene]amino]cyclohexyl]amino]thioxomethyl]amino]-N,3,3-trimethyl-N-(phenylmethyl)butanamide, (2S)-2-[[[[(1R,2R)-2-[[[3,5-Bis(tert-butyl)-2-hydroxyphenyl]methylene]amino]cyclohexyl]amino]thioxomethyl]amino]-N-benzyl-N,3,3-trimethylbutanamide

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About This Item

Empirical Formula (Hill Notation):
C36H54N4O2S
CAS Number:
479423-24-0
Molecular Weight:
606.90
UNSPSC Code:
12352116
PubChem Substance ID:
329761594
MDL number:
MFCD10567036

Key Documents

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Product Name

(S)-2-[[(1R,2R)-2-[[[3,5-Bis(tert-butyl)-2-hydroxyphenyl]methylene]amino]cyclohexyl]thioureido]-N-benzyl-N,3,3-trimethylbutanamide, technical grade

InChI

1S/C36H54N4O2S/c1-34(2,3)26-20-25(30(41)27(21-26)35(4,5)6)22-37-28-18-14-15-19-29(28)38-33(43)39-31(36(7,8)9)32(42)40(10)23-24-16-12-11-13-17-24/h11-13,16-17,20-22,28-29,31,41H,14-15,18-19,23H2,1-10H3,(H2,38,39,43)/b37-22+/t28-,29-,31-/m1/s1

SMILES string

CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]2CCCC[C@H]2\N=C\c3cc(cc(c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI key

IJFFARBIZKKZOA-PVKOWITJSA-N

grade

technical grade

optical activity

[α]22/D -99°, c = 1 in chloroform

mp

153-163 °C

Application

Catalyst for the Mannich reaction
Catalyst involved in:
  • Enantioselective Pictet-Spengler-type cyclizations of hydroxylactams
  • Aza-Baylid-Hillman reactions
  • Hydrophosphonylation of imines
  • Studies of the effect of structure of molecule on asymmetric Strecker and Mannich reactions

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

新产品
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Certificates of Analysis (COA)

Lot/Batch Number
03504AJ

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Anna G Wenzel et al.
Journal of the American Chemical Society, 124(44), 12964-12965 (2002-10-31)
Highly enantioselective addition reactions between silyl ketene acetals and N-Boc aldimines are catalyzed by the thiourea-based catalyst 1c. Extraordinary scope is observed in this methodology with regard to the imine substrate, with aryl and heteroaromatic derivatives generally affording nearly quantitative

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