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693421

Sigma-Aldrich

3-[(E)-[[(1R,2R)-2-[[(1S)-1-[(Dimethylamino)carbonyl]-2,2-dimethylpropyl]thioureido]cyclohexyl]imino]methyl]-5-(tert-butyl)-4-hydroxyphenyl pivalate

95%

Synonym(s):

3-[[[(1R,2R)-2-[[[[(1S)-1-[(Dimethylamino)carbonyl]-2,2-dimethylpropyl]amino]thioxomethyl]amino]cyclohexyl]imino]methyl]-5-(1,1-dimethylethyl)-4-hydroxyphenyl 2,2-dimethylpropanoate

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About This Item

Empirical Formula (Hill Notation):
C31H50N4O4S
CAS Number:
462632-54-8
Molecular Weight:
574.82
MDL number:
MFCD10567034
UNSPSC Code:
12352108
PubChem Substance ID:
329761590

Assay

95%

optical activity

[α]20/D -88°, c = 1 in chloroform

mp

135-138 °C (D)

Mw/Mn

<1.2

SMILES string

CN(C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1\N=C\c2cc(OC(=O)C(C)(C)C)cc(c2O)C(C)(C)C)C(C)(C)C

InChI

1S/C31H50N4O4S/c1-29(2,3)21-17-20(39-27(38)31(7,8)9)16-19(24(21)36)18-32-22-14-12-13-15-23(22)33-28(40)34-25(30(4,5)6)26(37)35(10)11/h16-18,22-23,25,36H,12-15H2,1-11H3,(H2,33,34,40)/b32-18+/t22-,23-,25-/m1/s1

InChI key

BOFCLIFENISFHX-ZIKUWVHDSA-N

Application

Catalyst for the Strecker reaction

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Petr Vachal et al.
Journal of the American Chemical Society, 124(34), 10012-10014 (2002-08-22)
A mechanistic investigation of the asymmetric Strecker reaction catalyzed by a metal-free Schiff base catalyst was conducted. The active site of the catalyst, the relevant stereoisomer of the imine substrate, and the solution structure of the imine-catalyst complex were elucidated

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