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66642-35-1

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Basic Information
CAS No.: 66642-35-1
Name: PYR-PNA
Article Data: 2
Molecular Structure:
Molecular Structure of 66642-35-1 (PYR-PNA)
Formula: C11H11N3O4
Molecular Weight: 249.226
Synonyms: 2-Pyrrolidinecarboxamide,N-(4-nitrophenyl)-5-oxo-, (S)-;L-N-(p-Nitrophenyl)-5-oxo-2-pyrrolidinecarboxamide;L-Pyroglutamic acid p-nitroanilide;L-Pyroglutamic acid p-nitrophenylamide;L-Pyroglutamyl-p-nitroaniline;
Density: 1.451 g/cm 3
Boiling Point: 627.1 °C at 760 mmHg
Flash Point: 333.1 °C
Safety: 24/25
PSA: 104.02000
LogP: 1.73690
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Specification

The 2-Pyrrolidinecarboxamide, N-(4-nitrophenyl)-5-oxo-, (2S)-, with the CAS registry number 66642-35-1, is also known as L-Pyroglutamic acid 4-nitroanilide. It belongs to the product categories of Activity; Enzyme Substrates; Fluorogenic. This chemical's molecular formula is C11H11N3O4 and molecular weight is 249.22. What's more, its systematic name is N-(4-Nitrophenyl)-5-oxo-L-prolinamide. In addition, it must be stored at -20 °C.

Physical properties about 2-Pyrrolidinecarboxamide, N-(4-nitrophenyl)-5-oxo-, (2S)- are: (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): 13.71; (8)ACD/KOC (pH 7.4): 13.71; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 86.44 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 62.22 cm3; (15)Molar Volume: 171.6 cm3; (16)Polarizability: 24.66×10-24 cm3; (17)Surface Tension: 69.8 dyne/cm; (18)Density: 1.451 g/cm3; (19)Flash Point: 333.1 °C; (20)Enthalpy of Vaporization: 92.82 kJ/mol; (21)Boiling Point: 627.1 °C at 760 mmHg; (22)Vapour Pressure: 1.21E-15 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccc([N+]([O-])=O)cc1)[C@H]2NC(=O)CC2
(2) InChI: InChI=1/C11H11N3O4/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)14(17)18/h1-4,9H,5-6H2,(H,12,16)(H,13,15)/t9-/m0/s1
(3) InChIKey: HGNBEWLBSCSJGV-VIFPVBQEBU