Xanthine(CAS No. 69-89-6)

Xanthine C5H4N4O2 (cas 69-89-6) Molecular Structure

69-89-6 Structure

Identification and Related Records

【Name】
Xanthine
【CAS Registry number】
69-89-6
【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(EC#)】
200-718-6
【Molecular Formula】
C5H4N4O2 (Products with the same molecular formula)
【Molecular Weight】
152.11
【Inchi】
InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
【InChIKey】
LRFVTYWOQMYALW-UHFFFAOYSA-N
【Canonical SMILES】
C1=NC2=C(N1)C(=O)NC(=O)N2
【MOL File】
69-89-6.mol

Chemical and Physical Properties

【Appearance】
White to off-white crystalline powder
【Density】
1.637 g/cm3
【Melting Point】
300℃
【Boiling Point】
834.9 °C at 760 mmHg
【Refractive Index】
1.5392 (20 C)
【Flash Point】
458.7 °C
【Water】
NH4OH: freely soluble;Solubility in water:1 g/14.5 L (16 °C);Insolubility: water, alcohol and ether
【Solubilities】
NH4OH: freely soluble;Solubility in water:1 g/14.5 L (16 °C);Insolubility: water, alcohol and ether
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:152.11086 [g/mol]
Molecular Formula:C5H4N4O2
XLogP3:-0.7
H-Bond Donor:3
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:26
Exact Mass:152.033425
MonoIsotopic Mass:152.033425
Topological Polar Surface Area:86.9
Heavy Atom Count:11
Formal Charge:0
Complexity:217
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36;R43
【Safety Statements 】
S36/37
【Safety】

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.

【Report】

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Use and Manufacturing

【Usage】

Bait, insecticide.

Supplier Location

Top Suppliers

Diamond member Hangzhou Dayangchem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-88938639
Diamond member Wuhan Fortuna Chemical Co., Ltd.
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Telephone:0086-27-59207850
Diamond member AOPHARM
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Diamond member Jinlan Pharm-Drugs Technology Co., Limited
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Business Type:Manufacturer
Telephone:86-571-85829152
Diamond member Nanjing Chemlin Chemical Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-25-83697070
Diamond member Finetech Industry limited.
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Telephone:86-27-87465837
Hui Chem Company Limited
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Telephone:86-21-60542966
Capot Chemical Co., Ltd.
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Business Type:Manufacturer
Telephone:86-571-85586718
Chengdu Herbpurify CO.,LTD
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Business Type:Manufacturer
Telephone:86-28-85249238
Shanghai Hope Chem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-61723543

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