N-Boc-L-pyroglutamic acid supplier

Name
BOC-PYR-OH
EINECS 258-362-2
CAS No. 53100-44-0
Article Data5
CAS DataBase
Density 1.304 g/cm³
Solubility
Melting Point 65-67 °C
Formula C₁₀H₁₅NO₅
Boiling Point 425.8 °C at 760 mmHg
Molecular Weight 229.233
Flash Point 211.3 °C
Transport Information
Appearance White crystalline powder
Safety 26-36/37
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1,2-Pyrrolidinedicarboxylicacid, 5-oxo-, 1-(1,1-dimethylethyl) ester, (S)-;N-tert-Butoxycarbonyl-L-pyroglutamicacid;1-(tert-Butoxycarbonyl)-5-oxo-L-proline;(2S)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid;1-(tert-butyl) hydrogen (S)-5-oxopyrrolidine-1,2-dicarboxylate;
PSA 83.91000
LogP 0.93500

N-Boc-L-pyroglutamic acid Specification

The Boc -L-Pyroglutamic Acid, with the CAS registry number 53100-44-0 and EINECS registry number 258-362-2, has the systematic name of 1-(tert-butoxycarbonyl)-5-oxo-L-proline. It belongs to the product categories of Unusual Amino Acids and Boc-Amino acid series. And the molecular formula of the chemical is C₁₀H₁₅NO₅.

The characteristics of Boc -L-Pyroglutamic Acid are as followings: (1)ACD/LogP: -0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.27; (4)ACD/LogD (pH 7.4): -4.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.91 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 53.06 cm³; (15)Molar Volume: 175.7 cm³; (16)Polarizability: 21.03×10^-24cm³; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.304 g/cm³; (19)Flash Point: 211.3 °C; (20)Enthalpy of Vaporization: 74.64 kJ/mol; (21)Boiling Point: 425.8 °C at 760 mmHg; (22)Vapour Pressure: 1.92E-08 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)O
(2)InChI: InChI=1/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1
(3)InChIKey: MJLQPFJGZTYCMH-LURJTMIEBW

Product Name

BOC-PYR-OH

N-Boc-L-pyroglutamic acid Specification

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