8-Chloro-7-phenyltheophylline

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Basic information

CAS: 963-42-8
Standard SMILES: Cn1c(=O)c2c(nc(Cl)n2-c2ccccc2)n(C)c1=O
InChIKey: JZKVPVQCAZFKJT-UHFFFAOYSA-N
Molecular formula: C13H11ClN4O2
Average molar mass: 290.7 g/mol
Monoisotopic mass: 290.0570533

Names & identifiers

Preferred name: 8-Chloro-7-phenyltheophylline
IUPAC: 8-chloro-1,3-dimethyl-7-phenylpurine-2,6-dione

Names & synonyms

963-42-88-CHLORO-7-PHENYLTHEOPHYLLINE8-Chloro-1,3-dimethyl-7-phenyl-1H-purine-2,6(3H,7H)-dione8-chloro-1,3-dimethyl-7-phenyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneBRN 0561092Theophylline, 8-chloro-7-phenyl-3,7-Dihydro-8-chloro-1,3-dimethyl-7-phenyl-1H-purine-2,6-dione8-chloro-1,3-dimethyl-7-phenyl-3,7-dihydro-1h-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-chloro-1,3-dimethyl-7-phenyl-SCHEMBL555620DTXSID50242195

Database identifiers

CAS: 963-42-8
PubChem CID: 120486
DTXSID: DTXSID50242195

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 427

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Compound notes

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