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Basic Information
CAS No.: 22052-01-3
Name: 3-acetoxyxanthine
Molecular Structure:
Molecular Structure of 22052-01-3 (3-acetoxyxanthine)
Formula: C7H6 N4 O4
Molecular Weight: 210.149
Synonyms: 1H-Purine-2,6-dione,3-(acetyloxy)-3,7-dihydro- (9CI); Xanthine, 3-acetoxy- (8CI); 3-Acetoxyxanthine
Density: 1.73g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
PSA: 110.10000
LogP: -1.19970
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Chemistry

Molecule structure of 3-Hydroxyxanthine acetate (CAS NO.22052-01-3) :

IUPAC Name: (2,6-dioxo-7H-purin-3-yl) acetate 
Molecular Weight: 210.14694 g/mol
Molecular Formula: C7H6N4O4 
Density: 1.73 g/cm3
Index of Refraction: 1.657
Molar Refractivity: 44.56 cm3
Molar Volume: 121 cm3
Polarizability: 17.66*10-24 cm3
Surface Tension: 97 dyne/cm
XLogP3: -0.6
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Tautomer Count: 8
Exact Mass: 210.038905
MonoIsotopic Mass: 210.038905
Topological Polar Surface Area: 104
Heavy Atom Count: 15
Complexity: 331
Canonical SMILES: CC(=O)ON1C2=C(C(=O)NC1=O)NC=N2
InChI: InChI=1S/C7H6N4O4/c1-3(12)15-11-5-4(8-2-9-5)6(13)10-7(11)14/h2H,1H3,(H,8,9)(H,10,13,14)
InChIKey of 3-Hydroxyxanthine acetate (CAS NO.22052-01-3) : JFZOYDLNLQWKIZ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

uns-bcs 140 g/L

     CNREA8    Cancer Research. 34 (1974),378.
2.    

mic-bcs 140 g/L

     CNREA8    Cancer Research. 34 (1974),378.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Specification

 3-Hydroxyxanthine acetate (CAS NO.22052-01-3) is also called 3-(Acetyloxy-3,7-dihydro)-1H-purine-2,6-dione ; 3-Acetoxyxanthine ; 1H-Purine-2,6-dione, 3-(acetyloxy)-3,7-dihydro- (9CI) ; Xanthine, 3-acetoxy- (8CI) ; Xanthine, 3-hydroxy-, acetate .