1,7-Dimethylxanthine

• CAS: 611-59-6
• Catalog Number: ACM611596
• Category: Heterocyclic Organic Compound
• Molecular Weight: 180.16
• Molecular Formula: C7H8N4O2
• Synonyms: Paraxanthine
• IUPAC Name: 1,7-Dimethyl-3H-purine-2,6-dione
• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
• InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
• InChI Key: QUNWUDVFRNGTCO-UHFFFAOYSA-N
• Boiling Point: 312.97 °C
• Melting Point: 294-296 °C(lit.)
• Flash Point: 9 °C
• Density: 1.3640 g/cm³
• Appearance: White solid
• Storage: Room temperature
• Complexity: 267
• Exact Mass: 180.06472551
• Hazard Statements: Xn,T,F
• Monoisotopic Mass: 180.06472551
• Refractive Index: 1.6700
• Safety Description: 22-24/25-45-36/37-16-7
• Supplemental Hazard Statements: H302-H225-H301+H311+H331-H370
• Symbol: GHS07,GHS02,GHS06,GHS08
• Topological Polar Surface Area: 67.2 Ų

Custom Q&A

What is the molecular formula of 1,7-Dimethylxanthine?

The molecular formula of 1,7-Dimethylxanthine is C7H8N4O2.

What is the molecular weight of 1,7-Dimethylxanthine?

The molecular weight of 1,7-Dimethylxanthine is 180.16 g/mol.

What are the synonyms for 1,7-Dimethylxanthine?

The synonyms for 1,7-Dimethylxanthine are paraxanthine and p-Xanthine.

Is 1,7-Dimethylxanthine a natural product?

Yes, 1,7-Dimethylxanthine is a natural product found in Mus musculus, Citrus maxima, and other organisms.

What is the IUPAC name of 1,7-Dimethylxanthine?

The IUPAC name of 1,7-Dimethylxanthine is 1,7-dimethyl-3H-purine-2,6-dione.

What is the InChIKey of 1,7-Dimethylxanthine?

The InChIKey of 1,7-Dimethylxanthine is QUNWUDVFRNGTCO-UHFFFAOYSA-N.

What is the canonical SMILES representation of 1,7-Dimethylxanthine?

The canonical SMILES representation of 1,7-Dimethylxanthine is CN1C=NC2=C1C(=O)N(C(=O)N2)C.

What is the CAS number of 1,7-Dimethylxanthine?

The CAS number of 1,7-Dimethylxanthine is 611-59-6.

What is the XLogP3 value of 1,7-Dimethylxanthine?

The XLogP3 value of 1,7-Dimethylxanthine is -0.2.