6136-37-4
Product Name:
1-METHYLXANTHINE
Formula:
C6H6N4O2
Synonyms:
2,6-Dihydroxy-1-methylpurine
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Light yellow powder; [Aldrich MSDS] |
|---|---|
| Solubility | >24.9 [ug/mL] (The mean of the results at pH 7.4) |
| Collision Cross Section | 124.23 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Chemical Classes | Nitrogen Compounds -> Purines |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. 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 | 166.14 g/mol |
|---|---|
| XLogP3 | -0.3 |
| 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
1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It is functionally related to a 7H-xanthine.