1076-22-8
Product Name:
3-Methylxanthine
Formula:
C6H6N4O2
Synonyms:
2,6-Dihydroxy-3-methylpurine;3-Methylxanthine
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | > 300 °C |
| LogP | -0.50 |
| Collision Cross Section | 124.48 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
COMPUTED DESCRIPTORS
| Molecular Weight | 166.14 g/mol |
|---|---|
| XLogP3 | -0.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 166.04907545 g/mol |
| Monoisotopic Mass | 166.04907545 g/mol |
| Topological Polar Surface Area | 78.1 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 242 |
| 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
3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.
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