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3-Methylxanthine

3-Methylxanthine structure

CAS No:
1076-22-8
Formula:
C6H6N4O2
Chemical Name:
3-Methylxanthine
Synonyms:
1H-Purine-2,6-dione,3,9-dihydro-3-methyl-;Xanthine,3-methyl-;1H-Purine-2,6-dione,3,7-dihydro-3-methyl-;3,9-Dihydro-3-methyl-1H-purine-2,6-dione;3-Methylxanthine;3-Methyl-3,7-dihydro-1H-purine-2,6-dione;NSC 515466;3-Methyl-3,7-dihydropurine-2,6-dione;3-Methyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione;3-Methyl-1H-purine-2,6(3H,7H)-dione;3-Methyl-3,9-dihydro-purine-2,6-dione;3-Methyl-7H-purine-2,6-dione;3-Methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Categories:
Biochemical Engineering > Nucleoside Drugs

Description

Light yellow powder

Solid

3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.

3-Methylxanthine Basic Attributes

Molecular Weight：

166.14

Exact Mass：

166.14

EC Number：

214-058-1

UNII：

WS6X982OEC

NSC Number：

515466

DSSTox ID：

DTXSID90148107

HScode：

29335990

Characteristics

PSA：

78.1

XLogP3：

-0.50

Appearance：

Solid

Density：

1.4434 (rough estimate)

Melting Point：

>300 °C

Boiling Point：

294.33°C (rough estimate)

Flash Point：

148.8ºC

Refractive Index：

1.6700 (estimate)

Water Solubility：

Insoluble in water.

Storage Conditions：

2-8°C

Vapor Pressure：

2.23E-05mmHg at 25°C

Toxicity：

LD50 intraperitoneal in mouse: 894mg/kg

Collision Cross Section：

124.48 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|127.9 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-26/27/28

safety instructions：

22-24/25

RTECS Number：

ZD8750000

Marks：

Xn,T+

Precautionary statement(s)：

P301 + P312 + P330

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (98.11%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 53 companies from 4 notifications to the ECHA C&L Inventory.

Drug Information

Metabolism/Metabolites：

3-Methylxanthine is a known human metabolite of theobromine and theophylline.

MeSH Entry Terms：

3-methylxanthine

Computed Properties

Molecular Weight:166.14
XLogP3:-0.7
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

Material

Ethyl cyanoacetate

Dimethylformamide

Sodium nitrite

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Guide of 3-Methylxanthine

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties
Material
Recommended Suppliers
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3-Methylxanthine

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