Basic information
- Name:
Xanthine
- CAS No.:
69-89-6
- Molecular Structure:
- Formula:
- C5H4N4O2
- Molecular Weight:
- 152.11
- Deleted CAS:
- 6053-41-4|6050-36-8|42911-15-9|33669-67-9|28522-58-9
- Synonyms:
- 1H-Purine-2,6-dione,3,7-dihydro-;1H-Purine-2, 6-diol;9H-Purine-2,6-(1H,3H)-dione;3,7-dihydropurine-2,6-dione;Isoxanthine;USAF CB-17;2,6-Dioxo-1,2,3,6-tetrahydropurine;Xanthic oxide;1H-Purine-2,6-diol;2,6(1,3)-Purinedion;XAN;Purine-2,6(1H,3H)-dione;3,5-dihydropurine-2,6-dione;3,7-dihydro-1H-purine-2,6-dione;Pseudoxanthine;Purine-2,6-diol;1H-Purine-2,6-dione, 3,7-dihydro-;Purine-2(3H),6(1H)-dione;Xanthin;1-H-purine-2,6-dione, 3,7-dihydro(9CI);2,6-Dihydroxypurine;
- EINECS:
- 200-718-6
- Density:
- 1.94 g/cm3
- Melting Point:
- 300 °C
- Boiling Point:
- 834.9 °C at 760 mmHg
- Flash Point:
- 458.7 °C
- Solubility:
- NH4OH: freely soluble
- Appearance:
- White to off-white crystalline powder
- Hazard Symbols:
Xi- Risk Codes:
- 36-43
- Safety Description:
- 36/37 Details
- particular:
- particular
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Chemistry
IUPAC Name: 3,7-Dihydropurine-2,6-dione
Synonyms of Xanthine (CAS NO.69-89-6): 2,6-Dihydroxypurine ; Purine-2(3H),6(1H)-dione
CAS NO: 69-89-6
Molecular Formula: C5H4N4O2
Molecular Weight: 152.11
Molecular Structure: 
EINECS: 200-718-6
H bond acceptors: 6
H bond donors: 1
Freely Rotating Bonds: 0
Polar Surface Area: 74.46 Å2
Index of Refraction: 1.989
Molar Refractivity: 34.4 cm3
Molar Volume: 69.3 cm3
Surface Tension: 117.4 dyne/cm
Density: 2.16 g/cm3
Melting point: 300 °C
Solubility: NH4OH: freely soluble
Solubility in water:1 g/14.5 L (16 °C)
1 g/1.4 L (100 °C)
Insolubility: water, alcohol and ether
Storage temp.: store at RT
Appearance: White to off-white crystalline powder
Product Categories of Xanthine (CAS NO.69-89-6): Pyridines, Pyrimidines, Purines and Pteredines;Purine;Purines;Biochemistry;Nucleobases and their analogs;Nucleosides, Nucleotides & Related Reagents;Nucleic acids;Food Additives
Uses
A number of mild stimulants are derived from Xanthine (CAS NO.69-89-6), including caffeine and theobromine.
Production
Xanthine (CAS NO.69-89-6) is a purine base found in most human body tissues and fluids and in other organisms. Xanthine can be obtained by degradation of purine. Firstly it is created from guanine by guanine deaminase. Secondly, it is created from hypoxanthine by xanthine oxidoreductase.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | oral | > 3333mg/kg (3333mg/kg) | French Medicament Patent Document. Vol. #2698M, | |
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | National Technical Information Service. Vol. AD277-689, |
Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Safety Profile
Safety Information about Xanthine (CAS NO.69-89-6):
Hazard Codes: 
Xi
Risk Statements: 36-43
R36: Irritating to eyes.
R43: May cause sensitization by skin contact.
Safety Statements: 36/37
S36/37: Wear suitable protective clothing and gloves.
WGK Germany: 3
RTECS: ZD7700000
Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of NOx.
Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Store in a tightly closed container.