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- (S)-Benzyl 2-azetidinone-4-carboxylate
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Cas Database |
| Name |
(S)-Benzyl 2-azetidinone-4-carboxylate |
EINECS | N/A |
| CAS No. | 72776-05-7 | Density | 1.268 g/cm3 |
| PSA | 55.40000 | LogP | 0.94710 |
| Solubility | Soluble in water | Melting Point |
137-140 °C(lit.) |
| Formula | C11H11 N O3 | Boiling Point | 404.7 °C at 760 mmHg |
| Molecular Weight | 205.213 | Flash Point | 198.5 °C |
| Transport Information | N/A | Appearance | white to light yellow crystalline powder |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Azetidinecarboxylicacid, 4-oxo-, phenylmethyl ester, (S)-; Benzyl (S)-4-oxo-2-azetidinecarboxylate |
Article Data | 17 |
(S)-Benzyl 2-azetidinone-4-carboxylate Synthetic route
- 2791-79-9
dibenzyl L-aspartate
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| Stage #1: dibenzyl L-aspartate With chloro-trimethyl-silane; triethylamine In diethyl ether at 0℃; for 1h; Stage #2: With tert-butylmagnesium chloride In diethyl ether at -5 - 0℃; for 2h; | 47% |
| Stage #1: dibenzyl L-aspartate With chloro-trimethyl-silane In diethyl ether at -78 - 25℃; Stage #2: With tert-butylmagnesium bromide In diethyl ether at -78 - 25℃; | 40% |
| With chloro-trimethyl-silane; tert-butylmagnesium chloride |
- 72776-06-8
(L)-N-(trimethylsilyl)dibenzyl aspartate
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| With tert-butylmagnesium chloride In diethyl ether at 0℃; Yield given; | |
| With tert-butylmagnesium chloride 1.) 0 deg C, 2.) room temperature, overnight; Yield given; | |
| With tert-butylmagnesium chloride In diethyl ether at 0℃; | |
| With tert-butylmagnesium chloride In diethyl ether at -5 - 20℃; for 12.5h; | 5.1 g |
- 4079-59-8
D-aspartic acid dibenzyl ester
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; tert-butylmagnesium bromide; triethylamine Yield given. Multistep reaction; |
- 2791-79-9
dibenzyl L-aspartate
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: TEA; 4-dimethylaminopyridine / diethyl ether / 3 h / 0 °C 2: 5.1 g / tBuMgCl / diethyl ether / 12.5 h / -5 - 20 °C View Scheme |
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| With cytochrome P411 expressed in Escherichia coli In aq. phosphate buffer at 20℃; for 24h; pH=8; Catalytic behavior; Enzymatic reaction; enantioselective reaction; | n/a |
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
- 72776-07-9
(S)-4-(hydroxymethyl)-2-azetidinone
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In methanol at 0 - 20℃; Inert atmosphere; | 100% |
| With sodium tetrahydroborate In methanol | 71% |
| With sodium tetrahydroborate In methanol | |
| With lithium borohydride |
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| With magnesium bis(hexamethyldisilazide) In dichloromethane for 0.2h; Product distribution; Further Variations:; Reagents; Solvents; concentrations; | 100% |
| With magnesium bis(hexamethyldisilazide) In dichloromethane for 0.2h; | 100% |
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
- 16404-94-7
(S)-4-oxo-azetidine-2-carboxylic acid
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In tetrahydrofuran for 14h; | 98% |
| With hydrogen; palladium 10% on activated carbon In methanol at 25℃; under 760.051 Torr; for 0.5h; | 93% |
| With hydrogen; palladium on activated charcoal In isopropyl alcohol at 20℃; under 1140.08 Torr; for 0.333333h; | 85% |
| With hydrogen; palladium on activated charcoal In tetrahydrofuran at 25℃; for 0.75h; | 11.8 g |
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
- 18162-48-6
tert-butyldimethylsilyl chloride
- 82938-49-6
(S)-benzyl-1-(tert-butyldimethylsilyl)-4-oxoazetidine-2-carboxylate
| Conditions | Yield |
|---|---|
| With triethylamine | 98% |
| With triethylamine | 97% |
| With triethylamine In N,N-dimethyl-formamide | 93% |
- 72776-05-7
(S)-benzyl 4-oxoazetidine-2-carboxylate
- 372515-10-1
(S)-4-Oxo-azetidine-2-carboxylic acid 2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethyl ester
- α-3,6,9,12-tetraoxatridecyl-L-aspartic acid, α-benzyl-L-aspartic acid diblock copoly(β-peptide); Monomer(s): α-3,6,9,12-tetraoxatridecyl-L-aspartic acid β-lactam; α-benzyl-L-aspartic acid β-lactam
α-3,6,9,12-tetraoxatridecyl-L-aspartic acid, α-benzyl-L-aspartic acid diblock copoly(β-peptide); Monomer(s): α-3,6,9,12-tetraoxatridecyl-L-aspartic acid β-lactam; α-benzyl-L-aspartic acid β-lactam
| Conditions | Yield |
|---|---|
| With tris(bistrimethylsilylamine)scandium(III) In dichloromethane at 20℃; | 95% |
(S)-Benzyl 2-azetidinone-4-carboxylate Chemical Properties
IUPAC Name: Benzyl (2S)-4-oxoazetidine-2-carboxylate
Synonyms of (S)-Benzyl 2-azetidinone-4-carboxylate (CAS NO.72776-05-7): Benzyl (2S)-4-oxoazetidine-2-carboxylate ; Benzyl (S)-4-oxo-2-azetidinecarboxylate
CAS NO: 72776-05-7
Molecular Formula: C11H11NO3
Molecular Weight: 205.21
Molecular Structure: 
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 46.61 Å2
Index of Refraction: 1.565
Molar Refractivity: 52.75 cm3
Molar Volume: 161.8 cm3
Surface Tension: 50.4 dyne/cm
Density: 1.268 g/cm3
Flash Point: 198.5 °C
Enthalpy of Vaporization: 65.62 kJ/mol
Boiling Point: 404.7 °C at 760 mmHg
Vapour Pressure: 9.28E-07 mmHg at 25°C
Melting Point: 1137-140 °C(lit.)
Alpha : -42.5 º (C=3, CHCL3)
Storage temp: 0-6°C
Appearance: (S)-Benzyl 2-azetidinone-4-carboxylate (CAS NO.72776-05-7) is white to light yellow crystal powder.
SMILES: O=C(OCc1ccccc1)[C@H]2NC(=O)C2
InChI: InChI=1/C11H11NO3/c13-10-6-9(12-10)11(14)15-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKey: WGLLBHSIXLWVFU-VIFPVBQEBT
Std. InChI: InChI=1S/C11H11NO3/c13-10-6-9(12-10)11(14)15-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
Std. InChIKey: WGLLBHSIXLWVFU-VIFPVBQESA-N
Product Categories: chiral;Chiral Building Blocks;Lactams;Organic Building Blocks
(S)-Benzyl 2-azetidinone-4-carboxylate Safety Profile
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
(S)-Benzyl 2-azetidinone-4-carboxylate Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store (S)-Benzyl 2-azetidinone-4-carboxylate (CAS NO.72776-05-7) in a cool, dry place. Store in a tightly closed container. Keep refrigerated. (Store below 4°C/39°F.) Store protected from light.
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