- Boc-L-Pyroglutamic acid benzyl ester
- Boc-L-Pyroglutamic acid methyl ester
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Cas Database |
| Name |
Boc-L-Pyroglutamic acid benzyl ester |
EINECS | N/A |
| CAS No. | 113400-36-5 | Density | 1.22 g/cm3 |
| PSA | 72.91000 | LogP | 2.59380 |
| Solubility | N/A | Melting Point |
69-70 °C |
| Formula | C17H21NO5 | Boiling Point | 464.947 °C at 760 mmHg |
| Molecular Weight | 319.357 | Flash Point | 234.991 °C |
| Transport Information | N/A | Appearance | white crystalline powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (S)-;2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;Benzyl N-Boc-pyroglutamate;(S)-5-Oxo-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester; |
Article Data | 27 |
Boc-L-Pyroglutamic acid benzyl ester Synthetic route
- 24424-99-5
di-tert-butyl dicarbonate
- 94885-52-6
benzyl (L)-pyroglutamate
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| With dmap In dichloromethane at 0 - 20℃; | 98% |
| With dmap; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 3h; | 90% |
| With dmap; triethylamine In dichloromethane at 0 - 23℃; for 17h; Inert atmosphere; | 90% |
- 24424-99-5
di-tert-butyl dicarbonate
- 4561-10-8
L-glutamic acid dibenzyl ester hydrochloride
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In toluene at 30 - 95℃; for 9h; Solvent; Temperature; Concentration; | 94.6% |
- 98-79-3
L-Pyroglutamic acid
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| 94% | |
| Multi-step reaction with 2 steps 1: Et3N / tetrahydrofuran / 120 h / Heating 2: 9.0 g / Et3N; 4-(dimethylamino)pyridine / CH2Cl2 / 384 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 85 percent / TEA / acetone 2: 73 percent / DMAP / acetonitrile View Scheme |
- 135347-23-8
(2S,4S)-4-((R)-3-Methyl-1,1-dioxo-2,3-dihydro-1H-1λ6-benzo[d]isothiazol-3-yl)-5-oxo-pyrrolidine-1,2-dicarboxylic acid 2-benzyl ester 1-tert-butyl ester
A
- 34989-82-7
3-methylbenzo[d]isothiazole-1,1-dioxide
B
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| With lithium hexamethyldisilazane In tetrahydrofuran 1.) -78 deg C, 30 min, 2.) -78 deg C -> room temperature, 2 h; | A 40% B 38% |
- 75-16-1
methylmagnesium bromide
A
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
B
- 113400-46-7
benzyl (2S)-2-[(tert-butoxycarbonyl)amino]-5-oxohexanoate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; toluene at -78℃; for 0.75h; Yield given. Yields of byproduct given; |
A
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
B
- 113400-46-7
benzyl (2S)-2-[(tert-butoxycarbonyl)amino]-5-oxohexanoate
| Conditions | Yield |
|---|---|
| With methylmagnesium bromide In tetrahydrofuran; toluene at -78℃; for 0.75h; Yield given. Yields of byproduct given; |
- 100-44-7
benzyl chloride
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Et3N / tetrahydrofuran / 120 h / Heating 2: 9.0 g / Et3N; 4-(dimethylamino)pyridine / CH2Cl2 / 384 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: triethylamine / tetrahydrofuran / 120 h / 70 °C 2: triethylamine; dmap / dichloromethane / 16 h / 20 °C / Cooling with ice View Scheme | |
| Multi-step reaction with 2 steps 1: triethylamine / acetone / 24 °C / Reflux; Inert atmosphere 2: dmap / dichloromethane / Inert atmosphere View Scheme |
- 100-44-7
benzyl chloride
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 85 percent / TEA / acetone 2: 73 percent / DMAP / acetonitrile View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: N,N-diisopropylethylamine / CH2Cl2 / 5 h / Heating 2: 37.5 g / 4-dimethylaminopyridine / acetonitrile / 3 h / 25 °C View Scheme |
- 100-39-0
benzyl bromide
- 113400-36-5
benzyl (2S)-N-tert-butoxycarbonyl-5-oxoprolinate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 88 percent / Et3N / acetone / 24 h / 20 °C 2: 90 percent / DIEA; DMAP / dimethylformamide / 3 h / 20 °C View Scheme |
Boc-L-Pyroglutamic acid benzyl ester Specification
The Boc-L-Pyroglutamic acid benzyl ester, with the CAS registry number 113400-36-5, is also known as 2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate. This chemical's molecular formula is C17H21NO5 and molecular weight is 319.35. What's more, its systematic name is 2-Benzyl 1-(2-methyl-2-propanyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate.
Physical properties of Boc-L-Pyroglutamic acid benzyl ester are: (1)ACD/LogP: 1.367; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.44; (6)ACD/BCF (pH 7.4): 6.44; (7)ACD/KOC (pH 5.5): 132.00; (8)ACD/KOC (pH 7.4): 132.00; (9)#H bond acceptors: 6 #H bond donors: 0; (10)#Freely Rotating Bonds: 6 ; (11)Polar Surface Area: 72.91 Å2; (12)Index of Refraction: 1.542; (13)Molar Refractivity: 82.397 cm3; (14)Molar Volume: 261.771 cm3; (15)Polarizability: 32.665×10-24cm3; (16)Surface Tension: 48.7369995117188 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 234.991 °C; (19)Enthalpy of Vaporization: 72.646 kJ/mol; (20)Boiling Point: 464.947 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2C(=O)CC[C@H]2C(=O)OCc1ccccc1
(2)Std. InChI: InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
(3)Std. InChIKey: TZNBTMCEMLXYEM-ZDUSSCGKSA-N
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