1-甲基黄嘌呤

Description

1-methylxanthine · CAS 6136-37-4 · C6H6N4O2. UNII 7EE8WCA32U. LogP: -0.27.

Identification

CAS Registry Number	6136-37-4
PubChem CID	80220
Molecular formula	C6H6N4O2
IUPAC name	1-methyl-3,7-dihydropurine-2,6-dione
UNII (FDA)	7EE8WCA32U

Computed Descriptors

Molecular Weight	166.14
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	166.04907545
Monoisotopic Mass	166.04907545
Topological Polar Surface Area	78.1
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

LogP	-0.27

Physical description & handling notes

• Light yellow powder; [Aldrich MSDS]
• Solid
• >24.9 [ug/mL] (The mean of the results at pH 7.4)
• 124.23 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

GHS Hazard Classification

Reported hazard statements	H302 (33.3%), H315 (66.7%), H319 (66.7%), H335 (66.7%)

Documented Uses

• Caffeine metabolite found in urine; [ChemIDplus]
• 1-Methylxanthine is a known human metabolite of paraxanthine and theophylline.

Synonyms

1-Methylxanthine; 6136-37-4; Xanthine, 1-methyl-; 1-methyl-3,7-dihydropurine-2,6-dione; 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-; 7EE8WCA32U; 1-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; DTXSID30210271; RefChem:907715; CHEBI:68443; DTXCID30132762; 228-108-5; 1-Methyl-1H-purine-2,6(3H,7H)-dione; 1-Methyl-3,7-dihydro-purine-2,6-dione; 1-methyl xanthine; Theophylline Impurity 2

Frequently Asked Questions

What are the CAS number and molecular formula of 1-methylxanthine?

CAS 6136-37-4; molecular formula C6H6N4O2; molecular weight — g/mol.

What other names is 1-methylxanthine known by?

1-Methylxanthine, 6136-37-4, Xanthine, 1-methyl-, 1-methyl-3,7-dihydropurine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-, 7EE8WCA32U.

Is 1-methylxanthine classified as hazardous?

Hazard statements reported: H302, H315, H319, H335.

What are the key physical properties of 1-methylxanthine?

LogP: -0.27.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.