1-Methylxanthine

• CAS: 6136-37-4
• Catalog Number: ACM6136374
• Category: Other Products
• Molecular Weight: 166.14
• Molecular Formula: C6H6N4O2
• Synonyms: 1-Methyl-1H-purine-2,6(3H,7H)-dione
• IUPAC Name: 1-Methyl-3,7-dihydropurine-2,6-dione
• SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
• InChI: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
• InChI Key: MVOYJPOZRLFTCP-UHFFFAOYSA-N
• Melting Point: ≥300 °C
• Density: 1.539±0.06 g/cm³
• Appearance: Solid
• Storage: Sealed in dry, room temperature
• Complexity: 242
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 166.04907545
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 2
• Monoisotopic Mass: 166.04907545
• Physical State: Solid
• Refractive Index: 1.626
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 78.1 Ų

Custom Q&A

What is the chemical formula of 1-METHYLXANTHINE?

The chemical formula of 1-METHYLXANTHINE is C6H6N4O2.

What is the molecular weight of 1-METHYLXANTHINE?

The molecular weight of 1-METHYLXANTHINE is 166.14 g/mol.

What is the melting point of 1-METHYLXANTHINE?

The melting point of 1-METHYLXANTHINE is ≥300 °C.

How is 1-METHYLXANTHINE stored?

1-METHYLXANTHINE is stored sealed in dry, at room temperature.

What is the solubility of 1-METHYLXANTHINE?

1-METHYLXANTHINE is slightly soluble in aqueous base and DMSO.

What are the safety hazard codes associated with 1-METHYLXANTHINE?

The hazard codes for 1-METHYLXANTHINE are T+.

What is 1-METHYLXANTHINE used for?

1-METHYLXANTHINE is used as a metabolite of Theophylline.

How can 1-METHYLXANTHINE be purified?

1-METHYLXANTHINE can be purified by crystallizing it from water.

What is the UV absorption maxima (λmax) for 1-METHYLXANTHINE?

The UV absorption maxima for 1-METHYLXANTHINE is 270nm in water.