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| CAS No.: | 108963-96-8 |
|---|---|
| Name: | Boc-L-Pyroglutamic acid methyl ester |
| Molecular Structure: | |
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| Formula: | C11H17NO5 |
| Molecular Weight: | 243.26 |
| Synonyms: | 1,2-Pyrrolidinedicarboxylicacid, 5-oxo-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)-;1-tert-Butyl 2-methyl(2S)-5-oxopyrrolidine-1,2-dicarboxylate;1-tert-butyl 2-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate; |
| EINECS: | 600-890-6 |
| Density: | 1.209 g/cm3 |
| Melting Point: | 69-71 °C |
| Boiling Point: | 361.6 °C at 760 mmHg |
| Flash Point: | 172.5 °C |
| Hazard Symbols: | Xn,N |
| Risk Codes: | 36-43-50 |
| Safety: | 26-36/37-61 |
| PSA: | 72.91000 |
| LogP: | 1.02340 |
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Specification
The Boc-L-Pyroglutamic acid methyl ester, with the CAS registry number 108963-96-8, has the systematic of 1-tert-butyl 2-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate. It belongs to the following product categories: Amino Acids and Derivatives; pharmacetical; Aminoacids Derivatives; Pyroglutamic acid [Pyr, pGu]. And the molecular formula of the chemical is C11H17NO5.
The characteristics of Boc-L-Pyroglutamic acid methyl ester are as followings: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.44; (4)ACD/LogD (pH 7.4): -0.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.75; (8)ACD/KOC (pH 7.4): 13.75; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.91 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 57.9 cm3; (15)Molar Volume: 201 cm3; (16)Polarizability: 22.95×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.209 g/cm3; (19)Flash Point: 172.5 °C; (20)Enthalpy of Vaporization: 60.75 kJ/mol; (21)Boiling Point: 361.6 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1C(=O)CC[C@H]1C(=O)OC
(2)InChI: InChI=1/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1
(3)InChIKey: FNTAOUUEQHKLIU-ZETCQYMHBG