 Home > Encyclopedia > 3-Methylxanthine

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

Recommended Suppliers of 3-Methylxanthine

Hangzhou Royalchem Co.,LTD Contact Supplier

CN
1 YR

Business licensed

Trader Supplier of Pharmaceutical intermediates

3-Methylxanthine RC00762

CAS No.: 1076-22-8

Grade: Pharmaceutical Grade

Content: 99%

Inquiry
Hangzhou Zentra Bio-Chemical Co., Ltd. Contact Supplier

CN
2 YRS

Business licensed

Trader Supplier of pharmaceutical intermediates,excipients,plant extracts,food additives,CDMO,fine cheimcals,Octadecanedioic acid,Eicosanedioic Acid

3-Methylxanthine 1076-22-8

CAS No.: 1076-22-8

Grade: Pharmaceutical Grade

Content: 99%

Inquiry
Hunan Huateng Pharmaceutical Co. Ltd. Contact Supplier

CN
6 YRS

Business licensed Certified factory

Manufactory Supplier of fine chemicals,peg derivatives,pharma intermediates

3-Methylxanthine, 1076-22-8

CAS No.: 1076-22-8

Inquiry

Learn More Other Chemicals

ibu-rG Phosphoramidite

147201-04-5
DNA ligase (ATP)

9015-85-4
4,6-Dichloro-2-methyl-5-pyrimidinamine

39906-04-2
2,6-Dichloropurine Formula

5451-40-1
2-Fluoroadenine Formula

700-49-2
5′-O-(4,4′-Dimethoxytrityl)thymidine Formula

40615-39-2
Uric acid Structure

69-93-2
Fialuridine Structure

69123-98-4
What is 3'-Azido-2',3'-dideoxyadenosine

66323-44-2
What is 6-Chloropurine riboside

5399-87-1

Hot Searches: chlorate formula; ipa structure; dinitrogen trioxide; carbonyl sulfide; sulfur trioxide formula; 2-methyl-2-butene

Guide of 3-Methylxanthine

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Computed Properties
Material
Recommended Suppliers
Learn More Other Chemicals

3-Methylxanthine

SDS

Request for Quotation



Feedback & Suggestions

Send Message

Thank you for your feedback. If you require further assistance, please contact us by email at info@echemi.com or call us at +86-532-55729510.