1-Methylxanthine

Catalog Number	ACM6136374
CAS Number	6136-37-4
Structure
Synonyms	1-Methyl-1H-purine-2,6(3H,7H)-dione
IUPAC Name	1-Methyl-3,7-dihydropurine-2,6-dione
Molecular Weight	166.14
Molecular Formula	C6H6N4O2
Canonical 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
Purity	98%
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
PhysicalState	Solid
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.

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