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69-89-6

Basic Information
CAS No.: 69-89-6
Name: Xanthine
Molecular Structure:
Molecular Structure of 69-89-6 (Xanthine)
Formula: C5H4N4O2
Molecular Weight: 152.11
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: IrritantXi
Risk Codes: 36-43
Safety: 36/37
Transport Information:
PSA: 94.40000
LogP: -1.06050
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  • 2,6-Dihydroxypurine

  • Casno:

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    MSDS/COA Download

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  • Xanthine

  • Casno:

    69-89-6

    Xanthine

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  • XanthineCAS NO.: 69-89-6

  • Casno:

    69-89-6

    XanthineCAS NO.: 69-89-6

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  • Casno:

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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Specification

Xanthine, with the CAS Number 69-89-6, is a yellowish-white, crystalline purine base. Xanthine is a purine base found in most human body tissues and fluids and in other organisms. Xanthine is a product on the pathway of purine degradation. It is created from guanine by guanine deaminase; from hypoxanthine by xanthine oxidoreductase or from xanthosine by purine nucleoside phosphorylase(PNP).

Physical properties about Xanthine are: (1)ACD/LogP: -0.13; (2)ACD/LogD (pH 5.5): -3.63; (3)ACD/LogD (pH 7.4): -3.63; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)Index of Refraction: 1.903; (11)Molar Refractivity: 36.566 cm3; (12)Molar Volume: 78.403 cm3; (13)Polarizability: 14.496 10-24cm3; (14)Surface Tension: 170.186996459961 dyne/cm; (15)Density: 1.94 g/cm3; (16)Flash Point: 458.72 °C; (17)Enthalpy of Vaporization: 125.498 kJ/mol; (18)Boiling Point: 834.882 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11);
(2)InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N;
(3)Smilesc12c(c([nH]c([nH]1)=O)=O)[nH]cn2

The toxicity data is as follows:

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,