ChemicalBook--->CAS DataBase List--->81477-94-3

81477-94-3

81477-94-3 Structure

81477-94-3 Structure
IdentificationBack Directory
[Name]

N-(Diphenylmethylene)glycerine tert-butyl ester
[CAS]

81477-94-3
[Synonyms]

DPM-Gly-OtBu
AURORA KA-6707
BP-GLY-OTBU SCHIFF BASE
(C6H5)2C=NCH2CO2C(CH3)3
N-(Diphenylmethylene)glycine
ETHYL (N-DIPHENYMETHYLENE)GLYCINATE
ETHYL (DIPHENYLMETHYLENAMINO)ACETATE
DIPHENYLMETHYLENE-GLYCINE ETHYL ESTER
DIPHENYLMETHYLENE-GLYCINE BUTYL ESTER
T-BUTYL-N-(DIPHENYLMETHYLENE) GLYCINATE
DIPHENYLMETHYLENE-GLYCINE T-BUTYL ESTER
N-(Diphenylmethylene)glycine tert-butyl
N-(DIPHENYLMETHYLENE)GLYCINE TERT- &
tert-Butyl N-(DiphenylMethylene)glycinate
N-(DiphenylMethylene)glycineert-butylster
TERT-BUTYL (DIPHENYLMETHYLENEAMINO)ACETATE
(N,N-DIPHENYLMETHYLENE)GLYCINE ETHYL ESTER
DIPHENYLMETHYLENE GLYCINE TERT-BUTYL ESTER
N-(DIPHENYLMETHYLENE)GLYCINE, T-BUTYL ESTER
tert-butyl 2-(diphenylMethyleneaMino)acetate
N-(DIPHENYLMETHYLENE)GLYCINE TERT-BUTYL ESTER
N-(DIPHENYLMETHYLENE)GLYCERINE TERT-BUTYL ESTER
DPM-Gly-OtBu DiphenylMethylene-Glycine Butyl ester
(BenzhydrylideneaMino)acetic Acid tert-Butyl Ester
N-(Diphenylmethylene)glycine tert-butyl ester ,98%
N-(Diphenylmethylene)glycerine tert-butyl ester,98%
N-(DiphenylMethylene)glycine 1,1-DiMethylethyl Ester
(DIPHENYLMETHYLENEAMINO)ACETIC ACID TERT-BUTYL ESTER
N-(Diphenylmethylene)glycine tert-butyl ester
tert-Butyl [(diphenylmethylidene)amino]acetate, N-(Diphenylmethylene)glycine tert-butyl ester
tert-Butyl (Diphenylmethyleneamino)acetate (Diphenylmethyleneamino)acetic Acid tert-Butyl Ester
[EINECS(EC#)]

1533716-785-6
[Molecular Formula]

C19H21NO2
[MDL Number]

MFCD00010590
[MOL File]

81477-94-3.mol
[Molecular Weight]

295.38
Chemical PropertiesBack Directory
[Appearance]

White Solid
[Melting point ]

51-53 °C(lit.)
[Boiling point ]

377.5±34.0 °C(Predicted)
[density ]

1.00±0.1 g/cm3(Predicted)
[storage temp. ]

2-8°C
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

crystal
[pka]

2.31±0.50(Predicted)
[color ]

white
[Water Solubility ]

Insoluble in water.
[Stability:]

Moisture Sensitive
[InChI]

InChI=1S/C19H21NO2/c1-19(2,3)22-17(21)14-20-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
[InChIKey]

YSHDPXQDVKNPKA-UHFFFAOYSA-N
[SMILES]

C(OC(C)(C)C)(=O)C/N=C(/C1=CC=CC=C1)\C1=CC=CC=C1
Hazard InformationBack Directory
[Chemical Properties]

White Solid
[Uses]

suzuki reaction
[Synthesis]

Benzophenone imine

1013-88-3

tert-Butyl bromoacetate

5292-43-3

N-(Diphenylmethylene)glycerine tert-butyl ester

81477-94-3

The intermediate was synthesized by a general procedure based on US2010/0189644 and the disclosure of O'Donnell et al. The procedure was carried out as follows: benzophenone imine (8.6 g, 47.5 mmol), tert-butyl bromoacetate (9.3 g, 47.5 mmol), and acetonitrile (40 mL) were added to a round-bottomed flask equipped with a stirrer. After heating the reaction mixture to 70 °C, N,N-diisopropylethylamine (DIPEA, 8.3 mL, 47.5 mmol) was slowly added. A reflux condenser was installed and the reaction was maintained at 70 °C for 16 hours. The reaction progress was monitored by HPLC and TLC and after confirming the complete conversion of the reactants, the reaction mixture was cooled to room temperature. A 5:3 mixture of water/formic acid (1 mL) was added, followed by concentration of the reaction mixture under reduced pressure. The resulting solid was washed sequentially with 3:1 cold solution of water/ethanol (2 x 60 mL) and 1:1 cold solution of water/ethanol (30 mL). The solid was dried under high vacuum to afford tert-butyl N-diphenylmethylene-glycinate (14.9 g, 47.0 mmol, 99% yield) as a white solid. The product was characterized by 1H NMR (400 MHz, CDCl3) and mass spectrometry (LC/MS): 1H NMR δ 7.66 (2H, m), 7.47 (3H, m), 7.41 (1H, t, J=8 Hz), 7.34 (1H, t, J=8 Hz), 7.20 (2H, m), 4.13 (2H, s), 1.48 (9H, s); MS (LC/MS) m/z measured value 195.93, theoretical value 296.16 [M+H]+.

[References]

[1] Patent: WO2016/15159, 2016, A1. Location in patent: Page/Page column 56
[2] Patent: US9458192, 2016, B1. Location in patent: Page/Page column 44-45
[3] European Journal of Organic Chemistry, 2005, # 2, p. 317 - 325
[4] Chemical Communications, 2009, # 2, p. 168 - 170
[5] Patent: US2010/189644, 2010, A1. Location in patent: Page/Page column 23
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280-P305+P351+P338-P304+P340-P405-P501A
[Risk Statements ]

36/37/38
[Safety Statements ]

22-24/25
[WGK Germany ]

3
[F ]

10-21
[TSCA ]

No
[HS Code ]

29163990
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Diethyl ether-->Dichloromethane-->Magnesium sulfate-->Hexane-->Ammonium chloride-->Benzophenone imine-->Glycine tert butyl ester hydrochloride-->Benzophenone-->tert-Butyl glycinate-->tert-Butyl bromoacetate
[Preparation Products]

L-Tyrosine, O-(phenylmethyl)-, 1,1-dimethylethyl ester-->H-Glu(OMe)-OtBu-->D-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
Spectrum DetailBack Directory
[Spectrum Detail]

N-(Diphenylmethylene)glycerine tert-butyl ester(81477-94-3)1HNMR
N-(Diphenylmethylene)glycerine tert-butyl ester(81477-94-3)IR
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