652-37-9
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 |
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SAFETY INFORMATION
Signal word | Warning |
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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 |
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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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