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108963-96-8

Basic Information
CAS No.: 108963-96-8
Name: 1,2-Pyrrolidinedicarboxylicacid, 5-oxo-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-
Molecular Structure:
Molecular Structure of 108963-96-8 (1,2-Pyrrolidinedicarboxylicacid, 5-oxo-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)-)
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
Solubility:
Appearance:
Hazard Symbols: Xn,N
Risk Codes: 36-43-50
Safety: 26-36/37-61
Transport Information:
PSA: 72.91000
LogP: 1.02340
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  • Boc-L-Pyroglutamic acid methyl ester

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    Boc-L-Pyroglutamic acid methyl ester

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  • Boc-L-Pyroglutamic acid methyl ester

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    108963-96-8

    Boc-L-Pyroglutamic acid methyl ester

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    Product Name: Boc-L-Pyroglutamic acid methyl ester MF: C11H17NO5 MW: 243.26 EINECS: 600-890-6 Derivatives;pharmacetical;AMINOACIDS DERIVATIVES Mol File: 108963-96-8.mol Boc-L-Pyroglutamic acid methyl ester Structure Boc-L-Pyroglutami

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  • Boc-L-Pyroglutamic acid methyl ester

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    108963-96-8

    Boc-L-Pyroglutamic acid methyl ester

    Min.Order: 1 Kilogram

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  • Boc-L-Pyroglutamic acid methyl ester

  • Casno:

    108963-96-8

    Boc-L-Pyroglutamic acid methyl ester

    Min.Order: 1 Kilogram

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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