Isocaffeine

CAS Registry Number®

519-32-4

CAS Name

Isocaffeine

Molecular Formula

C8H10N4O2

Molecular Mass

194.19

Cite this Page

Isocaffeine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=519-32-4 (retrieved 2024-11-21) (CAS RN: 519-32-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    285-287 °C (sublm)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3

InChIKey

InChIKey=LPHGQDQBBGAPDZ-UHFFFAOYSA-N

SMILES

CN1C2=C(C(=O)N(C)C1=O)N=CN2C

Canonical SMILES

O=C1C=2N=CN(C2N(C(=O)N1C)C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3,9-trimethyl-
  • Isocaffeine
  • 3,9-Dihydro-1,3,9-trimethyl-1H-purine-2,6-dione
  • 1,3,9-Trimethylxanthine
  • 9-Methyltheophylline

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CAS INSIGHTSTM
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