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β-D-Glucopyranuronic acid, 1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate]

β-D-Glucopyranuronic acid, 1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate] structure

CAS No:
75871-31-7
Formula:
C21H22ClNO9
Chemical Name:
β-D-Glucopyranuronic acid, 1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate]
Synonyms:
β-D-Glucopyranuronic acid,1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate];Zomepirac glucuronide;81213-58-3;870475-54-0

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β-D-Glucopyranuronic acid, 1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate] Basic Attributes

Molecular Weight：

467.86

Exact Mass：

467.85

DSSTox ID：

DTXSID70226775

Characteristics

PSA：

155.52000

XLogP3：

0.19580

Density：

1.57±0.1 g/cm3

Boiling Point：

692.7±55.0 °C(Predicted)

Flash Point：

372.7ºC

Refractive Index：

1.651

PKA：

2.68±0.70

Drug Information

MeSH Entry Terms：

zomepirac glucuronide

β-D-Glucopyranuronic acid, 1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate] Use and Manufacturing

An unstable metabolite of the nonsteroidal anti-inflammatory drug (NSAID) Zomepirac (Z675000) that is capable of reacting with endogenous proteins to form potentially toxic covalent ZP-protein adducts.

Computed Properties

Molecular Weight:467.9
XLogP3:1.3
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:7
Exact Mass:467.0983090
Monoisotopic Mass:467.0983090
Topological Polar Surface Area:156
Heavy Atom Count:32
Complexity:713
Defined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of β-D-Glucopyranuronic acid, 1-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate]

Basic Attributes
Characteristics
Drug Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

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