(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid

Basic Information

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CAS Number

652-37-9

Molecular Formula

C9H10N4O4

Molecular Weight

238.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

270-272 ºC

Boiling Point

555.7°C at 760 mmHg

Density

1.6510

Flash Point

289.9°C

SMILES

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Cn1c(=O)n(C)c2ncn(CC(=O)O)c2c1=O

InChI

InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

InChIKey

HCYFGRCYSCXKNQ-UHFFFAOYSA-N

LogP

-1.4816999999999996

Topological Polar Surface Area

99.12 Å²

Hydrogen Bond Donor/Acceptor

1 / 8

Complexity

385

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid
Theophyllineacetic acid
Acefylline
(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
Theophylline-7-aceti
Theophylline-7-acetic acid
1,3-Dimethylxanthine-7-acetic Acid
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
Acephylline
Carboxymethyltheophylline
7-(Carboxymethyl)theophylline
7-Theophyllinylacetic acid
Theophyllin-7-ylacetic acid
7-Theophyllinessigsaeure
7-Theophyllineacetic acid
7-Theophyllinylessigsaeure
1,3-Dimethylxanthine-7-acetic acid
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid

MDL Number

MFCD00022832

FAQ

What regulatory guidelines apply to (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9)?

The compound (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9) is subject to various regulatory guidelines including GHS classification, REACH regulations, and FDA/EPA requirements. GHS classifies the compound as a carcinogen, and REACH regulations require documentation on its properties and potential risks. FDA and EPA may have specific labeling and handling requirements for this compound in the context of pharmaceutical and environmental safety.

Are there alternatives to (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9) in synthesis?

Alternatives to (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9) in synthesis include other purine derivatives and their analogs such as 6-mercaptopurine, thioguanine, and 6-thioguanosine. Common alternative reagents may also include nucleoside precursors and other organic compounds that can serve similar functional roles in medicinal and chemical syntheses.

What is the market or research trend for (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9)?

Market trends for (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9) indicate growing interest in its potential applications in pharmaceuticals and research, particularly in cancer treatment and nucleoside chemistry. Research trends focus on developing new derivatives and exploring its mechanisms of action. Market demand is expected to increase due to its potential in targeted therapies and drug development.

How should waste containing (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9) be handled?

Waste containing (1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid (CAS: 652-37-9) should be collected in appropriate containers and stored away from ignition sources. Handling and disposal should comply with local and national regulations, including GHS guidelines and REACH regulations. Incineration of waste may be necessary, following proper environmental protection precautions. Professional waste disposal services are recommended to ensure compliance and safety.