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1-Methylxanthine

1-Methylxanthine structure

CAS No:
6136-37-4
Formula:
C6H6N4O2
Chemical Name:
1-Methylxanthine
Synonyms:
1H-Purine-2,6-dione,3,9-dihydro-1-methyl-;Xanthine,1-methyl-;1H-Purine-2,6-dione,3,7-dihydro-1-methyl-;3,9-Dihydro-1-methyl-1H-purine-2,6-dione;1-Methylxanthine;1-Methyl-3,7-dihydro-purine-2,6-dione;1-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione;2-Hydroxy-1-methyl-6,9-dihydro-1H-purin-6-one
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Faint Yellow Solid

Solid

1-methyl-7H-xanthine is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.

1-Methylxanthine Basic Attributes

Molecular Weight：

166.14

Exact Mass：

166.14

EC Number：

228-108-5

UNII：

7EE8WCA32U

DSSTox ID：

DTXSID30210271

HScode：

2933990090

Characteristics

PSA：

78.1

XLogP3：

-0.3

Appearance：

Solid

Density：

1.5±0.1 g/cm3

Melting Point：

335 °C (decomp)

Refractive Index：

1.627

Water Solubility：

>24.9 [ug/mL]

Storage Conditions：

-20ºC Freezer

Collision Cross Section：

124.23 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Safety Information

wgk germany：

hazard class code：

R26/27/28

safety instructions：

S22-S24/25

RTECS Number：

ZD8575000

Marks：

T+

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

1-Methylxanthine is a known human metabolite of paraxanthine and theophylline.

MeSH Entry Terms：

1-methylxanthine

1-Methylxanthine Use and Manufacturing

A metabolite of Theophylline.

Computed Properties

Molecular Weight:166.14
XLogP3:-0.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:166.04907545
Monoisotopic Mass:166.04907545
Topological Polar Surface Area:78.1
Heavy Atom Count:12
Complexity:242
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1-Methylxanthine,CAS:6136-37-4

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CAS No.: 6136-37-4

Grade: Chemical Grade

Content: 99%

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