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652-37-9

652-37-9 structural image
Product Name: Theophylline-7-acetic acid
Formula: C9H10N4O4
Synonyms: 1,3-Dimethylxanthine-7-acetic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Kovats Retention Index 1000

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 238.20 g/mol
XLogP3 -0.8
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 2
Exact Mass 238.07020481 g/mol
Monoisotopic Mass 238.07020481 g/mol
Topological Polar Surface Area 95.7 Ų
Heavy Atom Count 17
Formal Charge 0
Complexity 385
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid is an oxopurine.

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