652-37-9
Product Name:
Theophylline-7-acetic acid
Formula:
C9H10N4O4
Synonyms:
1,3-Dimethylxanthine-7-acetic acid
Inquiry
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.