8-(3-Chlorostyryl)caffeine

CAS Registry Number®

147700-11-6
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CAS Name

8-(3-Chlorostyryl)caffeine

Molecular Formula

C16H15ClN4O2

Molecular Mass

330.77

Cite this Page

8-(3-Chlorostyryl)caffeine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=147700-11-6 (retrieved 2024-04-27) (CAS RN: 147700-11-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    205 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+

InChIKey

InChIKey=WBWFIUAVMCNYPG-BQYQJAHWSA-N

SMILES

CN1C2=C(N=C1/C=C/C3=CC(Cl)=CC=C3)N(C)C(=O)N(C)C2=O

Canonical SMILES

O=C1C2=C(N=C(C=CC=3C=CC=C(Cl)C3)N2C)N(C(=O)N1C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 8-[(1E)-2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-
  • 1H-Purine-2,6-dione, 8-[2-(3-chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-, (E)-
  • 8-[(1E)-2-(3-Chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • 8-(3-Chlorostyryl)caffeine

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