78072-66-9
Product Name:
CAFFEINE (TRIMETHYL-13C3)
Formula:
C8H12N4O2
Synonyms:
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-13C)
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SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 197.17 g/mol |
|---|---|
| XLogP3 | -0.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 197.09044008 g/mol |
| Monoisotopic Mass | 197.09044008 g/mol |
| Topological Polar Surface Area | 58.4 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 293 |
| Isotope Atom Count | 3 |
| 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
Caffeine-trimethyl-13C3 is an oxopurine.