chempirical

8-Chlorotheophylline

C7H7ClN4O2CAS 85-18-7214.61 g/mol

Open in Covalent MOL file
NONClNHNO
Aryl halide

Properties

Molecular formula
C7H7ClN4O2
Molar mass
214.61 g/mol
Exact mass
214.0258 Da
Melting point
290 °C (decomposes)
logP
-0.39Crippen estimate
Polar surface area
72.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
85-18-7
SMILES
Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O
InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 1H-Purine-2,6-dione, 8-chloro-3,9-dihydro-1,3-dimethyl-
  • Theophylline, 8-chloro-
  • 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
  • 8-Chloro-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 1,3-Dimethyl-8-chloroxanthine
  • 8-Chloro-1,3-dimethylxanthine
  • NSC 6113

Work with 8-Chlorotheophylline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Dimethyluric acid944-73-065 % similar 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione5426-47-162 % similar Dimenhydrinate523-87-556 % similar 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-453 % similar Theophylline58-55-951 % similar Aminophylline317-34-049 % similar 1,3-Dimethylxanthine monohydrate5967-84-048 % similar Pamabrom606-04-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook