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418805-02-4

418805-02-4 structural image
Product Name: PYR 41
Formula: C17H13N3O7
Synonyms: 4[4-(5-Nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester
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SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral
H317:Sensitisation, Skin
Precautionary Statement Codes P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.

COMPUTED DESCRIPTORS

Molecular Weight 371.3 g/mol
XLogP3 2.3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 7
Rotatable Bond Count 5
Exact Mass 371.07534976 g/mol
Monoisotopic Mass 371.07534976 g/mol
Topological Polar Surface Area 135 Ų
Heavy Atom Count 27
Formal Charge 0
Complexity 664
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

PYR-41 is an ethyl ester resulting from the formal condensation of the carboxy group of 4-{4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl}benzoic acid with ethanol. It is an irreversible and cell-permeable inhibitor of ubiquitin-activating enzyme E1. It has a role as an EC 6.2.1.45 (E1 ubiquitin-activating enzyme) inhibitor and an antineoplastic agent. It is an ethyl ester, a member of furans, a C-nitro compound, a member of pyrazolidines and a benzoate ester.