Chemical Properties of Caffeine, 8-chloro (CAS 4921-49-7)

Caffeine, 8-chloro

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InChI
InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChI Key
HGKPGBJNNATDRR-UHFFFAOYSA-N
Formula
C8H9ClN4O2
SMILES
Cn1c(=O)c2c(nc(Cl)n2C)n(C)c1=O
Molecular Weight1
228.64
CAS
4921-49-7
Other Names
  • 8-chloro-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
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Physical Properties

Property Value Unit Source
log10WS -6.44 Crippen Calculated Property
logPoct/wat -0.376 Crippen Calculated Property
McVol 148.560 ml/mol McGowan Calculated Property

Similar Compounds

1,3,7,9-Tetramethyluric acid. caffeine. 8-Chlorotheophylline. 1,3,7-Trimethyluric acid. 1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. 1-Ethyltheobromine. 1,5,7-Trimethyl-2-nitro-imidazo[4,5,d]pyrimidin-4,6-dione. Theophylline, n-propyl derivative. Etofylline. Isbufylline. Acefylline Piperazine. Theobromine, n-propyl derivative. Proxyphylline. Paraxanthine, n-propyl derivative. Dyphylline.

Find more compounds similar to Caffeine, 8-chloro.

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