Cas no 15996-31-3 (1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?))

1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?) structure
15996-31-3 structure
Product Name:1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?)
CAS No:15996-31-3
MF:C12H20ClN5O2
MW:301.772500991821
CID:173624
PubChem ID:204233
Update Time:2025-04-19

1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?) Chemical and Physical Properties

Names and Identifiers

    • 1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?)
    • 8-(diethylaminomethyl)-3,7-dimethylpurine-2,6-dione,hydrochloride
    • 8-Diethylaminomethyltheobromine
    • Theobromine, 8-diethylaminomethyl-, hydrochloride
    • 8-Diethylaminomethyl-3,7-dimethylxanthine, hydrochloride
    • DTXSID60166777
    • 15996-31-3
    • Inchi： 1S/C12H19N5O2.ClH/c1-5-17(6-2)7-8-13-10-9(15(8)3)11(18)14-12(19)16(10)4;/h5-7H2,1-4H3,(H,14,18,19);1H
    • InChI Key： OQCQKDMIUDKSSM-UHFFFAOYSA-N
    • SMILES： Cl.O=C1C2=C(N(C)C(N1)=O)N=C(CN(CC)CC)N2C

Computed Properties

  • Exact Mass: 301.131
  • Monoisotopic Mass: 301.131
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 20
  • Rotatable Bond Count: 4
  • Complexity: 371
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 70.5?2

Experimental Properties

  • Boiling Point: 471.5°Cat760mmHg
  • Flash Point: 238.9°C

1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?) Related Literature

15996-31-3 (1H-Purine-2,6-dione,8-[(diethylamino)methyl]-3,7-dihydro-3,7-dimethyl-, hydrochloride (1:?)) Related Products

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