8-Chloro-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

CAS Registry Number®

4921-55-5
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CAS Name

8-Chloro-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

Molecular Formula

C7H7ClN4O2

Molecular Mass

214.61

Cite this Page

8-Chloro-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4921-55-5 (retrieved 2024-08-16) (CAS RN: 4921-55-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    290 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C7H7ClN4O2/c1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13/h1-2H3,(H,10,13,14)

InChIKey

InChIKey=VCVIDOJQNAGADO-UHFFFAOYSA-N

SMILES

CN1C2=C(N(C)C(Cl)=N2)C(=O)NC1=O

Canonical SMILES

O=C1NC(=O)N(C=2N=C(Cl)N(C12)C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-3,7-dimethyl-
  • Theobromine, 8-chloro-
  • 8-Chloro-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • 8-Chlorotheobromine