28822-58-4
Product Name:
3-ISOBUTYL-1-METHYLXANTHINE
Formula:
C10H14N4O2
Synonyms:
1-Methyl-3-isobutylxanthine;3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione;3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione;3-Isobutyl-1-methylxanthine - CAS 28822-58-4 - Calbiochem;IBMX
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 147.8 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
|---|---|
| Kovats Retention Index | 2150 2150 2150 |
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. P330:Rinse mouth. |
COMPUTED DESCRIPTORS
| Molecular Weight | 222.24 g/mol |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 222.11167570 g/mol |
| Monoisotopic Mass | 222.11167570 g/mol |
| Topological Polar Surface Area | 69.3 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 318 |
| 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-isobutyl-1-methyl-9H-xanthine is a 3-isobutyl-1-methylxanthine. It is functionally related to a 9H-xanthine. It is a tautomer of a 3-isobutyl-1-methyl-7H-xanthine.