3-Methylxanthine
Also known as: 2,6-dihydroxy-3-methylpurine, 3,7-dihydro-3-methyl-1H-purine-2,6-dione, 3-methyl-7H-purine-2,6-dione, 3-methyl-7H-xanthine, 3-Methyl-1H-purine-2,6(3H,7H)-dione, 3-Methyl-3,7-dihydro-1H-purine-2,6-dione, Theophylline-ethylenediamine Impurity 2, Theophylline-ethylenediamine EP Impurity B, AKOS NCG-0058, EINECS 214-058-1, MFCD00005580, CCRIS 5817, NSC 515466
3-Methylxanthine (CAS 1076-22-8) is a compound in the Pharma Intermediates category listed in the Jingsj chemical database. It has the molecular formula C6H6N4O2 and a molecular weight of 166.137 g/mol. Key properties include a melting point of >300 °C(lit.), a boiling point of 322.4ºC at 760 mmHg, a density of 1.5±0.1 g/cm3 and a flash point of 148.8ºC. It is classified under GHS with signal word Warning and hazard statements H302 — Harmful if swallowed. No supplier offers are currently listed; request a quote. Record last updated Nov 3, 2026.
- CAS No.
- 1076-22-8
- Jingsj CID
- J-26230-6
- Molecular Formula
- C6H6N4O2
- Molecular Weight
- 166.137 g/mol
- Category
- Pharma Intermediates
- Last updated
- 11/3/2026
No offers for this compound yet.
Request a quotePhysicochemical Properties
| Melting Point | >300 °C(lit.) |
|---|---|
| Boiling Point | 322.4ºC at 760 mmHg |
| Density | 1.5±0.1 g/cm3 |
| Flash Point | 148.8ºC |
| Exact Mass | 166.049072 |
| PSA | 83.54000 |
| LogP | -0.79 |
| Vapor Pressure | 2.23E-05mmHg at 25°C |
| Refractive Index | 1.627 |
GHS Safety & Compliance
- H302 — Harmful if swallowed
Activity & Biological Data
| Target | GMP:920 μM (IC50) Human Endogenous Metabolite |
|---|---|
| Additional Information | [1]. Tanaka H, et al. Inhibition of cyclic GMP phosphodiesterase by xanthine derivatives relaxes guinea-pig trachealis smooth muscle. Clin Exp Pharmacol Physiol. 1991 Mar;18(3):163-8. [2]. Yamamoto K, et al. Neurotoxic convulsions induced by theophylline and its metabolites in mice. Biol Pharm Bull. 1996 Jun;19(6):869-72. |
Customs & Trade Information
| HS Code | 2942000000 |
|---|
Frequently Asked Questions
What is the CAS number of 3-Methylxanthine?
The CAS number of 3-Methylxanthine is 1076-22-8.
What are the molecular formula and molecular weight of 3-Methylxanthine?
3-Methylxanthine has molecular formula C6H6N4O2 and molecular weight 166.137 g/mol.
Is 3-Methylxanthine hazardous?
3-Methylxanthine has GHS signal word Warning and hazard statements H302 — Harmful if swallowed.
Data compiled from public chemical databases such as PubChem and supplier catalogs; supplier offers are provided by suppliers.
Last updated:
How to cite: Jingsj. "3-Methylxanthine (CAS 1076-22-8)". Jingsj Chemical Database. https://www.jingsj.com/compound/J-26230-6 (accessed 2026-11-09).
Data for reference only; verify product details with suppliers before purchase.