CAS 13548-68-0 8-Chloroxanthine (HCID 26103)

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Basic information

CAS: 13548-68-0
Standard SMILES: O=c1[nH]c(=O)c2[nH]c(Cl)nc2[nH]1
InChIKey: OZPCWWUKRLUQSS-UHFFFAOYSA-N
Molecular formula: C5H3ClN4O2
Average molar mass: 186.55 g/mol
Monoisotopic mass: 185.99445302

Overview

8-Chloroxanthine is an oxopurine.

Names & identifiers

Preferred name: 8-Chloroxanthine
IUPAC: 8-chloro-3,7-dihydropurine-2,6-dione
English name: 8-Chloroxanthine
Molecular formula: C5H3ClN4O2
Molecular weight: 186.56

Names & synonyms

8-CHLOROXANTHINE13548-68-08-chloro-3,9-dihydro-1H-purine-2,6-dioneXanthine, 8-chloro-8-chloro-3,7-dihydropurine-2,6-dione8-Chloro-1H-purine-2,6(3H,7H)-dione8-Chloro-9H-purine-2,6-diol8-Chloro-3,7-dihydro-1H-purine-2,6-dioneNSC457621H-Purine-2,6-dione, 8-chloro-3,7-dihydro-8-chloro-2,3,6,7-tetrahydro-1H-purine-2,6-dione1H-purine-2,6-dione, 8-chloro-3,9-dihydro-

Show more names

8-Cl-X8-chloro-7H-xanthineXanthine, 8-chloro- (8CI)8-CHLORO-2 6-DIHYDROXYPURINE

NSC-45762C5H3ClN4O28-Chloroxanthin8-chloro-Xanthine8-ChloroTNSC 45762AI3-524162.6-Dioxy-8-chlorpurin

Database identifiers

CAS: 13548-68-0
PubChem CID: 26103
DTXSID: DTXSID00929020
ChEBI

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 86.9 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 246

Experimental & physicochemical properties

Solubility0.167 mg/mL at 20 °C

Physical DescriptionSolid

Physicochemical properties

Density: 1.779 · 1.779±0.06 g/cm3(Predicted)
pka: 6.87 · 6.87±0.70(Predicted)
EPA Substance Registry System: 8 · 8-Chloroxanthine (13548-68-0)

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

Uses8-chloro-3,9-dihydro-1H-purine-2,6-dione (cas# 13548-68-0) is a useful research chemical. Used in the preparation of xanthine derivatives as HM74A receptor agonists.