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5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one structure

CAS No:
877636-42-5
Formula:
C17H11N3O6S
Chemical Name:
5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one
Synonyms:
5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one;ML221;ML221; ML 221; ML-221;CS-2842;ML 221;ML-221;4H-Pyran-4-one, 5-[(4-nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-;ML221 >=98% (HPLC)

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Description

4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester is a nitrobenzoic acid.

5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one Basic Attributes

Molecular Weight：

385.35

Exact Mass：

385.03685625

Characteristics

Density：

1.54±0.1 g/cm3

Boiling Point：

624.1±55.0 °C(Predicted)

PKA：

0.30±0.33

Safety Information

wgk germany：

Drug Information

MeSH Entry Terms：

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate

Computed Properties

Molecular Weight:385.4
XLogP3:2.2
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:6
Exact Mass:385.03685625
Monoisotopic Mass:385.03685625
Topological Polar Surface Area:150
Heavy Atom Count:27
Complexity:646
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 877636-42-5

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Guide of 5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties
Recommended Suppliers

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