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Basic Information
CAS No.: 13548-68-0
Name: 8-CHLOROXANTHINE
Molecular Structure:
Molecular Structure of 13548-68-0 (8-CHLOROXANTHINE)
Formula: C5H3ClN4O2
Molecular Weight: 186.557
Synonyms: 1H-Purine-2,6-dione,8-chloro-3,7-dihydro-;Xanthine, 8-chloro- (6CI,7CI,8CI);8-Chloroxanthine;
Density: 1.779 g/cm3
PSA: 94.40000
LogP: -0.40710
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Chemistry


IUPAC Name: 8-Chloro-3,7-dihydropurine-2,6-dione
Molecular Formula: C5H3ClN4O2
Molecular Weight: 186.56 g/mol
Canonical SMILES: c12c(c([nH]c([nH]2)=O)=O)[nH]c(n1)Cl
InChI: InChI=1/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)
XLogP3: 0.2
H-Bond Donor: 3
H-Bond Acceptor: 3
Index of Refraction: 1.649
Molar Refractivity: 38.19 cm3
Molar Volume: 104.8 cm3
Polarizability: 15.14×10-24 cm3
Surface Tension: 79.8 dyne/cm
Density of 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro- (9CI) (CAS NO.13548-68-0): 1.779 g/cm3

Specification

 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro- (9CI) (CAS NO.13548-68-0), its Synonyms are 8-Chloroxanthine ; Xanthine, 8-chloro- (8CI) ; 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro- .