2,6-Dihydroxy-3-methylpurine

3-methylxanthine is a widely used stimulant, often used as the main ingredient in coffee and tea.
It has the effect of refreshing the mind, relieving fatigue, increasing physical strength and attention.

What is 2,6-Dihydroxy-3-methylpurine, cas no. 1076-22-8,a producer telling you the result.

CAS NO. 1076-22-8

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To begin with, let us tell you what is the basic information of 2,6-Dihydroxy-3-methylpurineCAS NO. 1076-22-8 ?

Molecular Formula	C6H6N4O2	Molecular Weight	166.137
Density	1.5±0.1 g/cm3	Boiling Point	322.4ºC at 760 mmHg
Flash Point	148.8ºC	Melting Point	>300 °C(lit.)
EINECS	214-058-1	MDL No.	MFCD00005580

Like many stuff, it has many synonyms as follows

oxoguanine

3-methyl-7H-purine-2,6-dione

3-METHYL-2,3,6,9-TETRAHYDRO-1H-PURINE-2,6-DIONE

3,7-dihydro-3-methyl-1h-purine-6-dione

1H-PURINE-2,6-DIONE,3,9-DIHYDRO-3-METHYL-

3-METHYL XANTHINE

2,6-Dihydroxy-3-methylpurine

3-Methyl-3,7-dihydro-1H-purine-2,6-dione

3,7-DIHYDRO-3-METHYL-1H-PURINE-2,6-DIONE

3-Methyl-1H-purine-2,6(3H,7H)-dione

3-Methylxanthine

1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-

2H-Purin-2-one, 3,9-dihydro-6-hydroxy-3-methyl-

6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-one

First, the chemical is very special, some technical indexes as below

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Physical property data

1. Appearance: Needle shaped crystals.

2. Density (g/cm3, 25/4 ℃): undetermined

3. Relative vapor density (g/mL, air=1): not determined

4. Melting point (º C):>300

5. Boiling point (º C, atmospheric pressure): undetermined

6. Boiling point (º C, 6mmHg): undetermined

7. Refractive index (n20/D): undetermined

8. Flash point (º F): undetermined

9. Specific rotation (º): not determined

10. Spontaneous combustion point or ignition temperature (º C): not determined

11. Vapor pressure (mmHg, 20 º C): not determined

12. Saturated vapor pressure (kPa, 60 º C): not determined

13. Combustion heat (KJ/mol): undetermined

14. Critical temperature (º C): not determined

15. Critical pressure (KPa): undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: undetermined

17. Explosion upper limit (%, V/V): undetermined

18. Lower explosive limit (%, V/V): not determined

19. Solubility: undetermined

toxicology data

1. Acute toxicity: Oral LD in rats:>500mg/kg

Intravenous injection of LDLo in rabbits: 500mg/kg

Mouse peritoneal LD50: 894mg/kg

Ecological data

Usually not harmful to water, do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 38.22

2. Molar volume (m3/mol): 107.8

3. Waiting ratio (90.2K): 314.3

4. Surface tension (dyne/cm): 72.0

5. Dielectric constant: not available

6. Bipolar distance (10-24cm3): not available

7. Polarization rate: 15.15

Calculate chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 11

6. Topological molecule polarity surface area 78.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 242

10. Number of isotopic atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Nature and stability

Stable at room temperature and pressure, avoiding contact with oxides

Storage method

Keep the container sealed and store in a cool, dry place

Second, the Synthetic Route we will recommend is the most important for your reference?

First, Manufacturing method:

-There are various methods for preparing 3-methylxanthine, with the most common being extraction from coffee beans and tea leaves.

-The extraction methods include water immersion, solvent extraction, and supercritical CO2 extraction.

-In addition to extracting from natural sources, it can also be prepared through chemical synthesis methods.

3-methylxanthine (CAS number: 1076-22-8) is a chemical substance with the molecular formula C6H6N4O2 and a molecular weight of 166.1374. This compound has multiple uses in the chemical industry, including as an intermediate of liragliptin, plant hormone, cytokinin, etc. Its physical parameters include a density of 1.54g/cm ³, a melting point above 300 ℃, and a boiling point of 322.4 ° C at 760 mmHg. ‌

In the route of synthesizing 3-methylxanthine, key upstream products include 5,6-diamino-1-methyluracil (CAS number: 6972-82-3) and theobromine (CAS number: 83-67-0). These raw materials play an important role in the synthesis process and are the basis for constructing the molecular structure of 3-methylxanthine. ‌

In addition, the synthesis of 3-methylxanthine also involves a series of chemical reactions, and the specific details and conditions of these reactions need to be determined according to the specific synthesis method and laboratory conditions. Due to the lack of specific synthesis steps, only general information can be provided here. In actual chemical synthesis, factors such as the purity of reactants, reaction temperature, pressure, reaction time, and post-treatment methods also need to be considered. ‌

Overall, the synthesis of 3-methylxanthine is a complex chemical process that requires specialized chemical knowledge and experimental skills. In the specific synthesis process, appropriate adjustments and optimizations need to be made based on experimental conditions and the specific requirements of the target product

synthesis line of 2,6-Dihydroxy-3-methylpurine CAS NO. 1076-22-8 as follows

Third, what is the usage of 2,6-Dihydroxy-3-methylpurine CAS NO. 1076-22-8 ? pleas see below

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Purpose:

3-methylxanthine is a widely used stimulant, often used as the main ingredient in coffee and tea.

It has the effect of refreshing the mind, relieving fatigue, increasing physical strength and attention.

Besides Safety Information of 2,6-Dihydroxy-3-methylpurine CAS NO.1076-22-8 is also important when handling it

Hazard Codes	Xi
WGK Germany	3
H．S．Code：	2942 0000.00
TSCA	Yes
HazardClass	IRRITANT

What is the appearance of 2,6-Dihydroxy-3-methylpurine CAS NO.1076-22-8? Please see the picture of 2,6-Dihydroxy-3-methylpurine CAS NO.1076-22-8, below

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Specification of 2,6-Dihydroxy-3-methylpurine CAS NO.1076-22-8, is below

Apperance: White to light yellow crystal powder

Assay: 99 min by HPLC

IR identity: conform

Water:0.5% max by K.F.

C-NMR picture of 2,6-Dihydroxy-3-methylpurine CAS NO.1076-22-8 is as follows,

(13C Nuclear Magnetic Resonance Spectra,13C NMR)

Reference of Article cited for your reference below,

（1）

https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27GMSNIKWWOQHZGF-UHFFFAOYSA-N%27)

（2）

https://pubchem.ncbi.nlm.nih.gov/substance/?source=22163&sourceid=12044851-302483532

https://pubchem.ncbi.nlm.nih.gov/substance/?source=22163&sourceid=12044852-795285327