7-(2-Chloroethyl)theophylline

CAS Registry Number®

5878-61-5
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CAS Name

7-(2-Chloroethyl)theophylline

Molecular Formula

C9H11ClN4O2

Molecular Mass

242.66

Cite this Page

7-(2-Chloroethyl)theophylline.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5878-61-5 (retrieved 2024-05-18) (CAS RN: 5878-61-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    121.5-122.5 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3

InChIKey

InChIKey=QCIARNIKNKKHFH-UHFFFAOYSA-N

SMILES

C(CCl)N1C2=C(N(C)C(=O)N(C)C2=O)N=C1

Canonical SMILES

O=C1C2=C(N=CN2CCCl)N(C(=O)N1C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
  • Theophylline, 7-(2-chloroethyl)-
  • 7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 7-(β-Chloroethyl)theophylline
  • β-Chloroethyltheophylline

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